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

C36H29BrN2O3 — CID 162657630

IUPAC2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C36H29N2O3.BrH/c1-24-18-30-31(19-25(24)2)38(22-32(39)26-10-4-3-5-11-26)23-37(30)17-16-29(35-20-27-12-6-8-14-33(27)40-35)36-21-28-13-7-9-15-34(28)41-36;/h3-16,18-21,23H,17,22H2,1-2H3;1H/q+1;/p-1
InChIKeyKMJLVNPAEWCDOV-UHFFFAOYSA-M
MW617.54 g/mol
LogP5.06
Rot. Bonds7

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

2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide (PubChem CID 162657630) has the molecular formula C36H29BrN2O3 and a molecular weight of 617.54 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-phenylethanone bromide.

Molecular Properties

Compound Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
PubChem CID162657630
Molecular FormulaC36H29BrN2O3
Molecular Weight617.54 g/mol
Exact Mass616.14
IUPAC Name2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide
SMILESCc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)cn2CC=C(c1cc2ccccc2o1)c1cc2ccccc2o1.[Br-]
InChIInChI=1S/C36H29N2O3.BrH/c1-24-18-30-31(19-25(24)2)38(22-32(39)26-10-4-3-5-11-26)23-37(30)17-16-29(35-20-27-12-6-8-14-33(27)40-35)36-21-28-13-7-9-15-34(28)41-36;/h3-16,18-21,23H,17,22H2,1-2H3;1H/q+1;/p-1
InChIKeyKMJLVNPAEWCDOV-UHFFFAOYSA-M
XLogP5.06
TPSA52.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 55.06
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-phenylethanone 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-phenylethanone bromide (CID 162657630) is 2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-phenylethanone 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-phenylethanone 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-phenylethanone bromide is Cc1cc2c(cc1C)[n+](CC(=O)c1ccccc1)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-phenylethanone bromide?
The InChIKey is KMJLVNPAEWCDOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H29N2O3.BrH/c1-24-18-30-31(19-25(24)2)38(22-32(39)26-10-4-3-5-11-26)23-37(30)17-16-29(35-20-27-12-6-8-14-33(27)40-35)36-21-28-13-7-9-15-34(28)41-36;/h3-16,18-21,23H,17,22H2,1-2H3;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-phenylethanone bromide?
2-[3-[3,3-bis(1-benzofuran-2-yl)prop-2-enyl]-5,6-dimethylbenzimidazol-1-ium-1-yl]-1-phenylethanone bromide has a molecular weight of 617.54 g/mol, XLogP of 5.06, 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-phenylethanone bromide is sourced from PubChem (CID 162657630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).