2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

C32H29BrN2O — CID 134149333

IUPAC2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCOCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C32H29N2O.BrH/c1-35-19-18-32-33(22-24-14-16-26-8-2-4-10-28(26)20-24)30-12-6-7-13-31(30)34(32)23-25-15-17-27-9-3-5-11-29(27)21-25;/h2-17,20-21H,18-19,22-23H2,1H3;1H/q+1;/p-1
InChIKeyXTKBTRFWBBTEPC-UHFFFAOYSA-M
MW537.50 g/mol
LogP3.52
Rot. Bonds7

About 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide

2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134149333) has the molecular formula C32H29BrN2O and a molecular weight of 537.50 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134149333
Molecular FormulaC32H29BrN2O
Molecular Weight537.50 g/mol
Exact Mass536.15
IUPAC Name2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCOCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C32H29N2O.BrH/c1-35-19-18-32-33(22-24-14-16-26-8-2-4-10-28(26)20-24)30-12-6-7-13-31(30)34(32)23-25-15-17-27-9-3-5-11-29(27)21-25;/h2-17,20-21H,18-19,22-23H2,1H3;1H/q+1;/p-1
InChIKeyXTKBTRFWBBTEPC-UHFFFAOYSA-M
XLogP3.52
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.50
LogP ≤ 53.52
H-Bond Donors ≤ 50
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 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134149333) is 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is COCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is XTKBTRFWBBTEPC-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N2O.BrH/c1-35-19-18-32-33(22-24-14-16-26-8-2-4-10-28(26)20-24)30-12-6-7-13-31(30)34(32)23-25-15-17-27-9-3-5-11-29(27)21-25;/h2-17,20-21H,18-19,22-23H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 537.50 g/mol, XLogP of 3.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134149333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).