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

C33H31BrN2 — CID 134135179

IUPAC2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C33H31N2.BrH/c1-2-3-16-33-34(23-25-17-19-27-10-4-6-12-29(27)21-25)31-14-8-9-15-32(31)35(33)24-26-18-20-28-11-5-7-13-30(28)22-26;/h4-15,17-22H,2-3,16,23-24H2,1H3;1H/q+1;/p-1
InChIKeyXRNQUJTXOMRRDV-UHFFFAOYSA-M
MW535.53 g/mol
LogP4.68
Rot. Bonds7

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

2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134135179) has the molecular formula C33H31BrN2 and a molecular weight of 535.53 g/mol. Its IUPAC name is 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134135179
Molecular FormulaC33H31BrN2
Molecular Weight535.53 g/mol
Exact Mass534.17
IUPAC Name2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C33H31N2.BrH/c1-2-3-16-33-34(23-25-17-19-27-10-4-6-12-29(27)21-25)31-14-8-9-15-32(31)35(33)24-26-18-20-28-11-5-7-13-30(28)22-26;/h4-15,17-22H,2-3,16,23-24H2,1H3;1H/q+1;/p-1
InChIKeyXRNQUJTXOMRRDV-UHFFFAOYSA-M
XLogP4.68
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.53
LogP ≤ 54.68
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 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134135179) is 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is CCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is XRNQUJTXOMRRDV-UHFFFAOYSA-M. The full InChI is InChI=1S/C33H31N2.BrH/c1-2-3-16-33-34(23-25-17-19-27-10-4-6-12-29(27)21-25)31-14-8-9-15-32(31)35(33)24-26-18-20-28-11-5-7-13-30(28)22-26;/h4-15,17-22H,2-3,16,23-24H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 535.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134135179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).