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

C32H29BrN2 — CID 134151498

IUPAC1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide
SMILESCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C32H29N2.BrH/c1-2-9-32-33(22-24-16-18-26-10-3-5-12-28(26)20-24)30-14-7-8-15-31(30)34(32)23-25-17-19-27-11-4-6-13-29(27)21-25;/h3-8,10-21H,2,9,22-23H2,1H3;1H/q+1;/p-1
InChIKeyAVUDSRQLOPWPJX-UHFFFAOYSA-M
MW521.50 g/mol
LogP4.29
Rot. Bonds6

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

1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide (PubChem CID 134151498) has the molecular formula C32H29BrN2 and a molecular weight of 521.50 g/mol. Its IUPAC name is 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide.

Molecular Properties

Compound Name1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide
PubChem CID134151498
Molecular FormulaC32H29BrN2
Molecular Weight521.50 g/mol
Exact Mass520.15
IUPAC Name1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide
SMILESCCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-]
InChIInChI=1S/C32H29N2.BrH/c1-2-9-32-33(22-24-16-18-26-10-3-5-12-28(26)20-24)30-14-7-8-15-31(30)34(32)23-25-17-19-27-11-4-6-13-29(27)21-25;/h3-8,10-21H,2,9,22-23H2,1H3;1H/q+1;/p-1
InChIKeyAVUDSRQLOPWPJX-UHFFFAOYSA-M
XLogP4.29
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.50
LogP ≤ 54.29
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(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide?
The IUPAC name of 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide (CID 134151498) is 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide.
What is the SMILES notation for 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide?
The canonical SMILES for 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide is CCCc1n(Cc2ccc3ccccc3c2)c2ccccc2[n+]1Cc1ccc2ccccc2c1.[Br-].
What is the InChIKey of 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide?
The InChIKey is AVUDSRQLOPWPJX-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H29N2.BrH/c1-2-9-32-33(22-24-16-18-26-10-3-5-12-28(26)20-24)30-14-7-8-15-31(30)34(32)23-25-17-19-27-11-4-6-13-29(27)21-25;/h3-8,10-21H,2,9,22-23H2,1H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide?
1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide has a molecular weight of 521.50 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(naphthalen-2-ylmethyl)-2-propylbenzimidazol-3-ium bromide is sourced from PubChem (CID 134151498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).