1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide

C18H22N2 — CID 164972447

IUPAC1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
SMILESCC(C)n1c[n+](Cc2ccccc2)c2ccccc21.[CH3-]
InChIInChI=1S/C17H19N2.CH3/c1-14(2)19-13-18(12-15-8-4-3-5-9-15)16-10-6-7-11-17(16)19;/h3-11,13-14H,12H2,1-2H3;1H3/q+1;-1
InChIKeyDHXGNMAGFCLWLD-UHFFFAOYSA-N
MW266.39 g/mol
LogP4.01
Rot. Bonds3

About 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide

1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide (PubChem CID 164972447) has the molecular formula C18H22N2 and a molecular weight of 266.39 g/mol. Its IUPAC name is 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide.

Molecular Properties

Compound Name1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
PubChem CID164972447
Molecular FormulaC18H22N2
Molecular Weight266.39 g/mol
Exact Mass266.18
IUPAC Name1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
SMILESCC(C)n1c[n+](Cc2ccccc2)c2ccccc21.[CH3-]
InChIInChI=1S/C17H19N2.CH3/c1-14(2)19-13-18(12-15-8-4-3-5-9-15)16-10-6-7-11-17(16)19;/h3-11,13-14H,12H2,1-2H3;1H3/q+1;-1
InChIKeyDHXGNMAGFCLWLD-UHFFFAOYSA-N
XLogP4.01
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
CID 165013849
1-benzyl-3-phenylbenzimidazol-1-ium bromide
CID 118323118
1,3-dibenzylbenzimidazol-3-ium chloride
CID 2933784
1-benzyl-3-(3-bromopropyl)benzimidazol-1-ium
CID 102494246
1,2-dibromoethane;methane;1-propan-2-ylbenzimidazole;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide
CID 163996146
1-ethyl-3-[[3-[(3-ethylbenzimidazol-1-ium-1-yl)methyl]phenyl]methyl]benzimidazol-3-ium dibromide
CID 139239235
acetic acid;carbanide;methane;bis(palladium);1-propan-2-yl-3-[2-(3-propan-2-yl-2H-benzimidazol-2-id-1-yl)ethyl]-2H-benzimidazol-2-ide;1-propan-2-yl-3-[2-(3-propan-2-ylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium;dibromide
CID 163654226
1-benzyl-3-(butoxymethyl)benzimidazol-1-ium chloride
CID 10640212
2-(3-benzylbenzimidazol-3-ium-1-yl)acetohydrazide
CID 11222161
1-[(4-bromophenyl)methyl]-3-ethylbenzimidazol-1-ium
CID 102220583
1-benzyl-3-(undecoxymethyl)benzimidazol-1-ium
CID 5163464
1-benzyl-3-(octylsulfanylmethyl)benzimidazol-1-ium
CID 10763663

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide?
The IUPAC name of 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide (CID 164972447) is 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide.
What is the SMILES notation for 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide?
The canonical SMILES for 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide is CC(C)n1c[n+](Cc2ccccc2)c2ccccc21.[CH3-].
What is the InChIKey of 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide?
The InChIKey is DHXGNMAGFCLWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N2.CH3/c1-14(2)19-13-18(12-15-8-4-3-5-9-15)16-10-6-7-11-17(16)19;/h3-11,13-14H,12H2,1-2H3;1H3/q+1;-1.
What are the key properties of 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide?
1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide has a molecular weight of 266.39 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide is sourced from PubChem (CID 164972447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).