1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate

C71H96N10O13 — CID 158619803

IUPAC1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate
SMILESCC(C)N1CN(C(C)C)c2ccccc21.CC(C)n1c[n+](C(C)C)c2ccccc21.CCCOc1ccc2c(c1)n(C(C)C)c[n+]2C(C)C.CCn1c[n+](Cc2ccccc2)c2ccccc21.Cn1c[n+](C)c2ccccc21.O=CO[O-].O=CO[O-].O=CO[O-].O=CO[O-]
InChIInChI=1S/C16H25N2O.C16H17N2.C13H20N2.C13H19N2.C9H11N2.4CH2O3/c1-6-9-19-14-7-8-15-16(10-14)18(13(4)5)11-17(15)12(2)3;1-2-17-13-18(12-14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;2*1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;1-10-7-11(2)9-6-4-3-5-8(9)10;4*2-1-4-3/h7-8,10-13H,6,9H2,1-5H3;3-11,13H,2,12H2,1H3;5-8,10-11H,9H2,1-4H3;5-11H,1-4H3;3-7H,1-2H3;4*1,3H/q2*+1;;2*+1;;;;/p-4
InChIKeyZQNLKSXMROGMHL-UHFFFAOYSA-J
MW1297.61 g/mol
LogP7.80
Rot. Bonds16

About 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate

1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate (PubChem CID 158619803) has the molecular formula C71H96N10O13 and a molecular weight of 1297.61 g/mol. Its IUPAC name is 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate.

Molecular Properties

Compound Name1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate
PubChem CID158619803
Molecular FormulaC71H96N10O13
Molecular Weight1297.61 g/mol
Exact Mass1296.72
IUPAC Name1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate
SMILESCC(C)N1CN(C(C)C)c2ccccc21.CC(C)n1c[n+](C(C)C)c2ccccc21.CCCOc1ccc2c(c1)n(C(C)C)c[n+]2C(C)C.CCn1c[n+](Cc2ccccc2)c2ccccc21.Cn1c[n+](C)c2ccccc21.O=CO[O-].O=CO[O-].O=CO[O-].O=CO[O-]
InChIInChI=1S/C16H25N2O.C16H17N2.C13H20N2.C13H19N2.C9H11N2.4CH2O3/c1-6-9-19-14-7-8-15-16(10-14)18(13(4)5)11-17(15)12(2)3;1-2-17-13-18(12-14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;2*1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;1-10-7-11(2)9-6-4-3-5-8(9)10;4*2-1-4-3/h7-8,10-13H,6,9H2,1-5H3;3-11,13H,2,12H2,1H3;5-8,10-11H,9H2,1-4H3;5-11H,1-4H3;3-7H,1-2H3;4*1,3H/q2*+1;;2*+1;;;;/p-4
InChIKeyZQNLKSXMROGMHL-UHFFFAOYSA-J
XLogP7.80
TPSA248.39 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001297.61
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate with MolForge

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Related Compounds

1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxidoperoxymethane
CID 159911612
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
1-benzyl-3-(3-phenoxypropyl)benzimidazol-1-ium
CID 91885874
1-ethyl-3-methylbenzimidazol-3-ium formate
CID 142755390
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
3-(1,3-diethylbenzimidazol-1-ium-5-yl)oxypropan-1-amine;chloride;hydrochloride
CID 142755310
1-butyl-3-[(3-methoxyphenyl)methyl]benzimidazol-3-ium chloride
CID 66554090
1-[2-(2-ethoxyphenoxy)ethyl]-3-[(4-propan-2-ylphenyl)methyl]benzimidazol-3-ium bromide
CID 127050988
1-benzyl-3-(decylsulfanylmethyl)benzimidazol-1-ium chloride
CID 10432878
1-(2-methoxyethyl)-3-[(4-nitrophenyl)methyl]benzimidazol-3-ium chloride
CID 10545631
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1-(dodecylsulfanylmethyl)-3-ethylbenzimidazol-1-ium
CID 10000854

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate?
The IUPAC name of 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate (CID 158619803) is 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate.
What is the SMILES notation for 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate?
The canonical SMILES for 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate is CC(C)N1CN(C(C)C)c2ccccc21.CC(C)n1c[n+](C(C)C)c2ccccc21.CCCOc1ccc2c(c1)n(C(C)C)c[n+]2C(C)C.CCn1c[n+](Cc2ccccc2)c2ccccc21.Cn1c[n+](C)c2ccccc21.O=CO[O-].O=CO[O-].O=CO[O-].O=CO[O-].
What is the InChIKey of 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate?
The InChIKey is ZQNLKSXMROGMHL-UHFFFAOYSA-J. The full InChI is InChI=1S/C16H25N2O.C16H17N2.C13H20N2.C13H19N2.C9H11N2.4CH2O3/c1-6-9-19-14-7-8-15-16(10-14)18(13(4)5)11-17(15)12(2)3;1-2-17-13-18(12-14-8-4-3-5-9-14)16-11-7-6-10-15(16)17;2*1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;1-10-7-11(2)9-6-4-3-5-8(9)10;4*2-1-4-3/h7-8,10-13H,6,9H2,1-5H3;3-11,13H,2,12H2,1H3;5-8,10-11H,9H2,1-4H3;5-11H,1-4H3;3-7H,1-2H3;4*1,3H/q2*+1;;2*+1;;;;/p-4.
What are the key properties of 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate?
1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate has a molecular weight of 1297.61 g/mol, XLogP of 7.80, 16 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethylbenzimidazol-1-ium;1,3-dimethylbenzimidazol-3-ium;1,3-di(propan-2-yl)-2H-benzimidazole;1,3-di(propan-2-yl)benzimidazol-3-ium;1,3-di(propan-2-yl)-5-propoxybenzimidazol-1-ium;oxido formate is sourced from PubChem (CID 158619803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).