3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide

C32H29BrN2O — CID 134151780

IUPAC3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide
SMILESOCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C32H29N2O.BrH/c35-19-7-14-32-33(22-24-15-17-26-8-1-3-10-28(26)20-24)30-12-5-6-13-31(30)34(32)23-25-16-18-27-9-2-4-11-29(27)21-25;/h1-6,8-13,15-18,20-21,35H,7,14,19,22-23H2;1H/q+1;/p-1
InChIKeyALRRPVPCAZIJPA-UHFFFAOYSA-M
MW537.50 g/mol
LogP3.26
Rot. Bonds7

About 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide

3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide (PubChem CID 134151780) has the molecular formula C32H29BrN2O and a molecular weight of 537.50 g/mol. Its IUPAC name is 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide.

Molecular Properties

Compound Name3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide
PubChem CID134151780
Molecular FormulaC32H29BrN2O
Molecular Weight537.50 g/mol
Exact Mass536.15
IUPAC Name3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide
SMILESOCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C32H29N2O.BrH/c35-19-7-14-32-33(22-24-15-17-26-8-1-3-10-28(26)20-24)30-12-5-6-13-31(30)34(32)23-25-16-18-27-9-2-4-11-29(27)21-25;/h1-6,8-13,15-18,20-21,35H,7,14,19,22-23H2;1H/q+1;/p-1
InChIKeyALRRPVPCAZIJPA-UHFFFAOYSA-M
XLogP3.26
TPSA29.04 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide?
The IUPAC name of 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide (CID 134151780) is 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide.
What is the SMILES notation for 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide?
The canonical SMILES for 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide is OCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide?
The InChIKey is ALRRPVPCAZIJPA-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N2O.BrH/c35-19-7-14-32-33(22-24-15-17-26-8-1-3-10-28(26)20-24)30-12-5-6-13-31(30)34(32)23-25-16-18-27-9-2-4-11-29(27)21-25;/h1-6,8-13,15-18,20-21,35H,7,14,19,22-23H2;1H/q+1;/p-1.
What are the key properties of 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide?
3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide has a molecular weight of 537.50 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium-2-yl]propan-1-ol bromide is sourced from PubChem (CID 134151780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).