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

C31H27BrN2 — CID 134134249

IUPAC2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C31H27N2.BrH/c1-2-31-32(21-23-15-17-25-9-3-5-11-27(25)19-23)29-13-7-8-14-30(29)33(31)22-24-16-18-26-10-4-6-12-28(26)20-24;/h3-20H,2,21-22H2,1H3;1H/q+1;/p-1
InChIKeyWGKAITUDSJGEIL-UHFFFAOYSA-M
MW507.48 g/mol
LogP3.90
Rot. Bonds5

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

2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (PubChem CID 134134249) has the molecular formula C31H27BrN2 and a molecular weight of 507.48 g/mol. Its IUPAC name is 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.

Molecular Properties

Compound Name2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
PubChem CID134134249
Molecular FormulaC31H27BrN2
Molecular Weight507.48 g/mol
Exact Mass506.14
IUPAC Name2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide
SMILESCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C31H27N2.BrH/c1-2-31-32(21-23-15-17-25-9-3-5-11-27(25)19-23)29-13-7-8-14-30(29)33(31)22-24-16-18-26-10-4-6-12-28(26)20-24;/h3-20H,2,21-22H2,1H3;1H/q+1;/p-1
InChIKeyWGKAITUDSJGEIL-UHFFFAOYSA-M
XLogP3.90
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.90
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-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The IUPAC name of 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide (CID 134134249) is 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide.
What is the SMILES notation for 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The canonical SMILES for 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is CCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
The InChIKey is WGKAITUDSJGEIL-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H27N2.BrH/c1-2-31-32(21-23-15-17-25-9-3-5-11-27(25)19-23)29-13-7-8-14-30(29)33(31)22-24-16-18-26-10-4-6-12-28(26)20-24;/h3-20H,2,21-22H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide?
2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide has a molecular weight of 507.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-bis(naphthalen-2-ylmethyl)benzimidazol-3-ium bromide is sourced from PubChem (CID 134134249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).