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

C23H39N2+ — CID 164917668

IUPAC1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium
SMILESCC(C)(C)CC(C)(C)n1c[n+](C(C)(C)CC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H39N2/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/q+1
InChIKeyUXLFQKNNNXICQV-UHFFFAOYSA-N
MW343.58 g/mol
LogP6.27
Rot. Bonds4

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

1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium (PubChem CID 164917668) has the molecular formula C23H39N2+ and a molecular weight of 343.58 g/mol. Its IUPAC name is 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium
PubChem CID164917668
Molecular FormulaC23H39N2+
Molecular Weight343.58 g/mol
Exact Mass343.31
IUPAC Name1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium
SMILESCC(C)(C)CC(C)(C)n1c[n+](C(C)(C)CC(C)(C)C)c2ccccc21
InChIInChI=1S/C23H39N2/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/q+1
InChIKeyUXLFQKNNNXICQV-UHFFFAOYSA-N
XLogP6.27
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.58
LogP ≤ 56.27
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?
The IUPAC name of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium (CID 164917668) is 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium.
What is the SMILES notation for 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium?
The canonical SMILES for 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium is CC(C)(C)CC(C)(C)n1c[n+](C(C)(C)CC(C)(C)C)c2ccccc21.
What is the InChIKey of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium?
The InChIKey is UXLFQKNNNXICQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N2/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/q+1.
What are the key properties of 1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium?
1,3-bis(2,4,4-trimethylpentan-2-yl)benzimidazol-3-ium has a molecular weight of 343.58 g/mol, XLogP of 6.27, 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 is sourced from PubChem (CID 164917668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).