1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium

C22H29N2O+ — CID 155616447

IUPAC1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium
SMILESCC(C)OC(C)(C)c1n(-c2ccccc2)c2ccccc2[n+]1C(C)C
InChIInChI=1S/C22H29N2O/c1-16(2)23-19-14-10-11-15-20(19)24(18-12-8-7-9-13-18)21(23)22(5,6)25-17(3)4/h7-17H,1-6H3/q+1
InChIKeyYXVYVWBIXYPTOD-UHFFFAOYSA-N
MW337.49 g/mol
LogP5.16
Rot. Bonds5

About 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium

1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium (PubChem CID 155616447) has the molecular formula C22H29N2O+ and a molecular weight of 337.49 g/mol. Its IUPAC name is 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium
PubChem CID155616447
Molecular FormulaC22H29N2O+
Molecular Weight337.49 g/mol
Exact Mass337.23
IUPAC Name1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium
SMILESCC(C)OC(C)(C)c1n(-c2ccccc2)c2ccccc2[n+]1C(C)C
InChIInChI=1S/C22H29N2O/c1-16(2)23-19-14-10-11-15-20(19)24(18-12-8-7-9-13-18)21(23)22(5,6)25-17(3)4/h7-17H,1-6H3/q+1
InChIKeyYXVYVWBIXYPTOD-UHFFFAOYSA-N
XLogP5.16
TPSA18.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.49
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
ditert-butyl-(1-phenylindol-2-yl)phosphane
CID 11175133
1-tert-butyl-2-(2-tert-butyl-4-methylphenyl)-3-phenylbenzimidazol-1-ium
CID 140636161
1-tert-butyl-3-[3-(3-tert-butylbenzimidazol-3-ium-1-yl)phenyl]benzimidazol-1-ium
CID 102307018
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
CID 123805851
ethyl 2-[(2-methylpropan-2-yl)oxy]-2-(1-phenylindol-2-yl)acetate
CID 70813717
1-phenyl-3-[2-(3-phenylbenzimidazol-1-ium-1-yl)ethyl]benzimidazol-3-ium dibromide
CID 122453509
carbanide;1,3-di(propan-2-yl)benzimidazol-3-ium
CID 165013849
ethane;9-methylcarbazole;9-phenylcarbazole
CID 159293304
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
2-[6-[1,1-bis(2-methylphenyl)ethyl]-1-methylpyridin-1-ium-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 153276083
12-phenyl-6H-benzimidazolo[1,2-c][1,3]benzoxazin-7-ium
CID 21301911

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium?
The IUPAC name of 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium (CID 155616447) is 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium.
What is the SMILES notation for 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium?
The canonical SMILES for 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium is CC(C)OC(C)(C)c1n(-c2ccccc2)c2ccccc2[n+]1C(C)C.
What is the InChIKey of 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium?
The InChIKey is YXVYVWBIXYPTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O/c1-16(2)23-19-14-10-11-15-20(19)24(18-12-8-7-9-13-18)21(23)22(5,6)25-17(3)4/h7-17H,1-6H3/q+1.
What are the key properties of 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium?
1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium has a molecular weight of 337.49 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-3-propan-2-yl-2-(2-propan-2-yloxypropan-2-yl)benzimidazol-3-ium is sourced from PubChem (CID 155616447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).