70638210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 3 -1 5 1 6 1 1 2 3 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 17 17 17 18 18 18 20 20 20 21 21 22 22 23 23 24 24 25 19 19 26 26 13 39 40 41 53 54 55 56 8 9 10 27 11 12 28 29 30 31 32 33 14 34 15 35 17 18 36 16 37 16 38 19 42 43 44 45 46 47 21 22 26 23 48 24 49 25 50 25 51 52 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 5.3429 7.0749 2.269 0.5369 7.0749 10.1488 6.2089 6.2089 7.0749 5.3429 5.3429 7.0749 6.2089 5.3429 7.0749 6.2089 5.3429 6.2089 6.2089 1.403 0.5369 2.269 0.5369 2.269 1.403 1.403 6.2089 7.3849 7.6118 6.7649 5.6529 4.8059 5.0329 4.8059 7.6118 6.2089 4.8059 7.6118 7.6118 7.3849 6.7649 5.6529 4.8059 5.0329 5.5889 6.2089 6.8289 0 2.8059 0 2.8059 1.403 10.6857 9.6118 9.8388 10.4588 0 0 7.1569 7.1569 9.6569 5.0969 4.5 3.5 5 5 3 3 9.1569 2 2 1.5 9.6569 8.1569 0.5 5.6569 5.1569 5.1569 4.1569 4.1569 3.6569 6.6569 5.12 4.4631 5.31 5.5369 5.5369 5.31 4.4631 3.31 3.31 9.7769 1.69 1.69 9.9669 9.12 10.1939 10.1939 9.9669 9.12 8.1569 7.5369 8.1569 5.4669 5.4669 3.8469 3.8469 3.0369 5.4069 4.7869 5.6339 4.56 8 8 8 8 8 8 8 8 8 8 8 8 8 8 11 12 14 15 20 20 21 22 23 24 11 12 14 15 16 16 21 22 23 24 25 25 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 258 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E07B3800000000000000000000000000000000000000306000000000000000014000001E00100000000D28C19804320880400000880220D208000200002400000888810008C808263280151080310024D00108898788C8F08EC0000000000000008000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonium;isopropylammonium;4-isopropylbenzoate;benzoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonium;propan-2-ylammonium;4-propan-2-ylbenzoate;benzoate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azanium;propan-2-ylazanium;4-propan-2-ylbenzoate;benzoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonium;isopropylammonium;4-isopropylbenzoate;benzoate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H12O2.C7H6O2.C3H9N.H3N/c1-7(2)8-3-5-9(6-4-8)10(11)12;8-7(9)6-4-2-1-3-5-6;1-3(2)4;/h3-7H,1-2H3,(H,11,12);1-5H,(H,8,9);3H,4H2,1-2H3;1H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 VERVKIPVZQUISK-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.22055744 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C20H30N2O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.5 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)[NH3+].C1=CC=C(C=C1)C(=O)[O-].[NH4+] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=CC=C(C=C1)C(=O)[O-].CC(C)[NH3+].C1=CC=C(C=C1)C(=O)[O-].[NH4+] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.22055744 26 0 0 0 0 0 0 0 4 -1