2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

C40H31BrN2O3 — CID 162653771

IUPAC2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C40H31N2O3.BrH/c1-26-19-34-35(20-27(26)2)42(24-36(43)30-16-15-28-9-3-4-10-29(28)21-30)25-41(34)18-17-33(39-22-31-11-5-7-13-37(31)44-39)40-23-32-12-6-8-14-38(32)45-40;/h3-17,19-23,25H,18,24H2,1-2H3;1H/q+1;/p-1
InChIKeyUXASEUMVSXCHJK-UHFFFAOYSA-M
MW667.60 g/mol
LogP6.21
Rot. Bonds7

About 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (PubChem CID 162653771) has the molecular formula C40H31BrN2O3 and a molecular weight of 667.60 g/mol. Its IUPAC name is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.

Molecular Properties

Compound Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
PubChem CID162653771
Molecular FormulaC40H31BrN2O3
Molecular Weight667.60 g/mol
Exact Mass666.15
IUPAC Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C40H31N2O3.BrH/c1-26-19-34-35(20-27(26)2)42(24-36(43)30-16-15-28-9-3-4-10-29(28)21-30)25-41(34)18-17-33(39-22-31-11-5-7-13-37(31)44-39)40-23-32-12-6-8-14-38(32)45-40;/h3-17,19-23,25H,18,24H2,1-2H3;1H/q+1;/p-1
InChIKeyUXASEUMVSXCHJK-UHFFFAOYSA-M
XLogP6.21
TPSA52.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.60
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The IUPAC name of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide (CID 162653771) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide.
What is the SMILES notation for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The canonical SMILES for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is Cc1cc2c(cc1C)[n+](CC(=O)c1ccc3ccccc3c1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-].
What is the InChIKey of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
The InChIKey is UXASEUMVSXCHJK-UHFFFAOYSA-M. The full InChI is InChI=1S/C40H31N2O3.BrH/c1-26-19-34-35(20-27(26)2)42(24-36(43)30-16-15-28-9-3-4-10-29(28)21-30)25-41(34)18-17-33(39-22-31-11-5-7-13-37(31)44-39)40-23-32-12-6-8-14-38(32)45-40;/h3-17,19-23,25H,18,24H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide has a molecular weight of 667.60 g/mol, XLogP of 6.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-naphthalen-2-ylethanone bromide is sourced from PubChem (CID 162653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).