[6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium

C31H37ClN3O3+ — CID 57257869

IUPAC[6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium
SMILESCOc1ccc(-n2c(C[N+](C(=O)c3c(C)cc(OC)cc3C)(C(C)C)C(C)C)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H37ClN3O3/c1-19(2)35(20(3)4,31(36)30-21(5)15-26(38-8)16-22(30)6)18-29-33-27-14-9-23(32)17-28(27)34(29)24-10-12-25(37-7)13-11-24/h9-17,19-20H,18H2,1-8H3/q+1
InChIKeySURFFKYXLURXFU-UHFFFAOYSA-N
MW535.11 g/mol
LogP7.29
Rot. Bonds8

About [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium

[6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium (PubChem CID 57257869) has the molecular formula C31H37ClN3O3+ and a molecular weight of 535.11 g/mol. Its IUPAC name is [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium.

Molecular Properties

Compound Name[6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium
PubChem CID57257869
Molecular FormulaC31H37ClN3O3+
Molecular Weight535.11 g/mol
Exact Mass534.25
IUPAC Name[6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium
SMILESCOc1ccc(-n2c(C[N+](C(=O)c3c(C)cc(OC)cc3C)(C(C)C)C(C)C)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C31H37ClN3O3/c1-19(2)35(20(3)4,31(36)30-21(5)15-26(38-8)16-22(30)6)18-29-33-27-14-9-23(32)17-28(27)34(29)24-10-12-25(37-7)13-11-24/h9-17,19-20H,18H2,1-8H3/q+1
InChIKeySURFFKYXLURXFU-UHFFFAOYSA-N
XLogP7.29
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.11
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{3-[1-(2,5-dimethylbenzyl)-1H-benzimidazol-2-yl]propyl}-3,4-dimethoxybenzamide
CID 4656833
3,4-dimethoxy-N-(3-{1-[(2-methylphenyl)methyl]-1H-1,3-benzodiazol-2-yl}propyl)benzamide
CID 4671577
N-(4-chlorophenyl)-4-(3-methoxyphenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxamide
CID 15988560
1-(4-Chlorophenyl)-2-[2-(4-methoxybenzoyl)benzimidazol-1-yl]ethanone
CID 45029096
US9732075, Example 5.296
CID 118127015
US9732075, Example 5.303
CID 118127129
US9732075, Example 5.302
CID 118127557
US9732075, Example 5.298
CID 118127619
US9732075, Example 5.301
CID 118127634
US9732075, Example 5.299
CID 118127739
US9732075, Example 5.300
CID 118127888
US9732075, Example 5.297
CID 118128179

Frequently Asked Questions

What is the IUPAC name of [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium?
The IUPAC name of [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium (CID 57257869) is [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium.
What is the SMILES notation for [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium?
The canonical SMILES for [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium is COc1ccc(-n2c(C[N+](C(=O)c3c(C)cc(OC)cc3C)(C(C)C)C(C)C)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium?
The InChIKey is SURFFKYXLURXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClN3O3/c1-19(2)35(20(3)4,31(36)30-21(5)15-26(38-8)16-22(30)6)18-29-33-27-14-9-23(32)17-28(27)34(29)24-10-12-25(37-7)13-11-24/h9-17,19-20H,18H2,1-8H3/q+1.
What are the key properties of [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium?
[6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium has a molecular weight of 535.11 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-1-(4-methoxyphenyl)benzimidazol-2-yl]methyl-(4-methoxy-2,6-dimethylbenzoyl)-di(propan-2-yl)azanium is sourced from PubChem (CID 57257869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).