11309913 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -1 2 -1 3 1 4 1 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 8 9 10 9 10 16 17 7 18 19 20 8 10 7 8 11 12 13 14 9 15 21 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 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 5.1691 5.1691 1.7704 0.5016 2.2704 0.6826 1.0894 1.2704 0.9614 2.5794 0.1686 0.252 1.6034 1.5201 0.3718 1.406 2.1348 0.1372 1.0032 0 3.1691 1.0368 3.5368 0.5016 4.572 2.0404 2.8494 3.763 2.0404 1.0894 1.0894 3.1962 2.4035 3.4163 4.209 0.8978 0 0 5.0736 4.9364 4.2076 0.8978 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 126 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0630000060000000000000000000000000100000000000000000000000000000000001C00100000000808C10004010002C00000A000044764000000012002000100800800080000000041000000000010000000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1<I>H</I>-imidazol-1-ium-4-yl)ethylazanium;dichloride IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1H-imidazol-1-ium-4-yl)ethylazanium;dichloride IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-(1H-imidazol-1-ium-4-yl)ethylammonium;dichloride InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C5H9N3.2ClH/c6-2-1-5-3-7-4-8-5;;/h3-4H,1-2,6H2,(H,7,8);2*1H InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PPZMYIBUHIPZOS-UHFFFAOYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.0330028 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C5H11Cl2N3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 184.06 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(N=C[NH2+]1)CC[NH3+].[Cl-].[Cl-] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=C(N=C[NH2+]1)CC[NH3+].[Cl-].[Cl-] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 56.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 183.0330028 10 0 0 0 0 0 0 0 3 -1