2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

C33H31N4O2+ — CID 87499702

IUPAC2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C3=Nc4ccccc4[N+]3(C)Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(18-21(2)31(28)36-30)32-35-27-12-7-8-13-29(27)37(32,3)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H-,34,35,36,38,39)/p+1
InChIKeyZZLDUTMGJAUKDU-UHFFFAOYSA-O
MW515.64 g/mol
LogP7.42
Rot. Bonds7

About 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid

2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid (PubChem CID 87499702) has the molecular formula C33H31N4O2+ and a molecular weight of 515.64 g/mol. Its IUPAC name is 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid
PubChem CID87499702
Molecular FormulaC33H31N4O2+
Molecular Weight515.64 g/mol
Exact Mass515.24
IUPAC Name2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid
SMILESCCCc1nc2c(C)cc(C3=Nc4ccccc4[N+]3(C)Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2[nH]1
InChIInChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(18-21(2)31(28)36-30)32-35-27-12-7-8-13-29(27)37(32,3)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H-,34,35,36,38,39)/p+1
InChIKeyZZLDUTMGJAUKDU-UHFFFAOYSA-O
XLogP7.42
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.64
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid (CID 87499702) is 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid is CCCc1nc2c(C)cc(C3=Nc4ccccc4[N+]3(C)Cc3ccc(-c4ccccc4C(=O)O)cc3)cc2[nH]1.
What is the InChIKey of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZZLDUTMGJAUKDU-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H30N4O2/c1-4-9-30-34-28-19-24(18-21(2)31(28)36-30)32-35-27-12-7-8-13-29(27)37(32,3)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H-,34,35,36,38,39)/p+1.
What are the key properties of 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 515.64 g/mol, XLogP of 7.42, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-methyl-2-(7-methyl-2-propyl-3H-benzimidazol-5-yl)benzimidazol-1-ium-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 87499702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).