1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride

C23H39ClN2 — CID 164917667

IUPAC1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride
SMILESCC(C)(C)CC(C)(C)n1c[n+](C(C)(C)CC(C)(C)C)c2ccccc21.[Cl-]
InChIInChI=1S/C23H39N2.ClH/c1-20(2,3)15-22(7,8)24-17-25(19-14-12-11-13-18(19)24)23(9,10)16-21(4,5)6;/h11-14,17H,15-16H2,1-10H3;1H/q+1;/p-1
InChIKeyIVGBTUCNWBOROK-UHFFFAOYSA-M
MW379.03 g/mol
LogP3.28
Rot. Bonds4

About 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride

1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride (PubChem CID 164917667) has the molecular formula C23H39ClN2 and a molecular weight of 379.03 g/mol. Its IUPAC name is 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride.

Molecular Properties

Compound Name1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride
PubChem CID164917667
Molecular FormulaC23H39ClN2
Molecular Weight379.03 g/mol
Exact Mass378.28
IUPAC Name1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride
SMILESCC(C)(C)CC(C)(C)n1c[n+](C(C)(C)CC(C)(C)C)c2ccccc21.[Cl-]
InChIInChI=1S/C23H39N2.ClH/c1-20(2,3)15-22(7,8)24-17-25(19-14-12-11-13-18(19)24)23(9,10)16-21(4,5)6;/h11-14,17H,15-16H2,1-10H3;1H/q+1;/p-1
InChIKeyIVGBTUCNWBOROK-UHFFFAOYSA-M
XLogP3.28
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.03
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride?
The IUPAC name of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride (CID 164917667) is 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride.
What is the SMILES notation for 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride?
The canonical SMILES for 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride is CC(C)(C)CC(C)(C)n1c[n+](C(C)(C)CC(C)(C)C)c2ccccc21.[Cl-].
What is the InChIKey of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride?
The InChIKey is IVGBTUCNWBOROK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H39N2.ClH/c1-20(2,3)15-22(7,8)24-17-25(19-14-12-11-13-18(19)24)23(9,10)16-21(4,5)6;/h11-14,17H,15-16H2,1-10H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride?
1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride has a molecular weight of 379.03 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium chloride is sourced from PubChem (CID 164917667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).