carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium

C14H22N2 — CID 165013849

IUPACcarbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
SMILESCC(C)n1c[n+](C(C)C)c2ccccc21.[CH3-]
InChIInChI=1S/C13H19N2.CH3/c1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;/h5-11H,1-4H3;1H3/q+1;-1
InChIKeyKCKKLFUHXZJKTD-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.54
Rot. Bonds2

About carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium

carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium (PubChem CID 165013849) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium.

Molecular Properties

Compound Namecarbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
PubChem CID165013849
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Namecarbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
SMILESCC(C)n1c[n+](C(C)C)c2ccccc21.[CH3-]
InChIInChI=1S/C13H19N2.CH3/c1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;/h5-11H,1-4H3;1H3/q+1;-1
InChIKeyKCKKLFUHXZJKTD-UHFFFAOYSA-N
XLogP3.54
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.54
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

1-benzyl-3-propan-2-ylbenzimidazol-1-ium;carbanide
CID 164972447
1,3-bis(1-phenylethyl)benzimidazol-3-ium
CID 72803194
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
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-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
1-benzhydryl-3-butylbenzimidazol-3-ium bromide
CID 166001673
1-benzhydryl-3-(2-methoxyethyl)benzimidazol-3-ium chloride
CID 11234322
1,3-dimethyl-2-propan-2-ylbenzimidazol-3-ium
CID 87086317
1-[2,6-di(propan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 44605586
N-[[[1,3-di(propan-2-yl)benzimidazol-2-ylidene]amino]-propan-2-ylphosphanyl]-1,3-di(propan-2-yl)benzimidazol-3-ium-2-amine
CID 132500443
1-propan-2-ylquinolin-1-ium-3,4-diol
CID 140636937
1-methyl-3-(1-phenylethyl)benzotriazol-1-ium iodide
CID 44888659

Frequently Asked Questions

What is the IUPAC name of carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium?
The IUPAC name of carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium (CID 165013849) is carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium.
What is the SMILES notation for carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium?
The canonical SMILES for carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium is CC(C)n1c[n+](C(C)C)c2ccccc21.[CH3-].
What is the InChIKey of carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium?
The InChIKey is KCKKLFUHXZJKTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N2.CH3/c1-10(2)14-9-15(11(3)4)13-8-6-5-7-12(13)14;/h5-11H,1-4H3;1H3/q+1;-1.
What are the key properties of carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium?
carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium has a molecular weight of 218.34 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium is sourced from PubChem (CID 165013849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).