(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride

C26H33ClN2O2 — CID 2834423

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride
SMILESCC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIInChI=1S/C26H33N2O2.ClH/c1-18(2)21-15-14-19(3)16-24(21)30-25(29)17-28-23-13-9-8-12-22(23)27(4)26(28)20-10-6-5-7-11-20;/h5-13,18-19,21,24H,14-17H2,1-4H3;1H/q+1;/p-1
InChIKeyCOVPRJKCDTVCHQ-UHFFFAOYSA-M
MW441.02 g/mol
LogP2.14
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride

(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride (PubChem CID 2834423) has the molecular formula C26H33ClN2O2 and a molecular weight of 441.02 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride
PubChem CID2834423
Molecular FormulaC26H33ClN2O2
Molecular Weight441.02 g/mol
Exact Mass440.22
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride
SMILESCC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccccc3)[n+](C)c3ccccc32)C1.[Cl-]
InChIInChI=1S/C26H33N2O2.ClH/c1-18(2)21-15-14-19(3)16-24(21)30-25(29)17-28-23-13-9-8-12-22(23)27(4)26(28)20-10-6-5-7-11-20;/h5-13,18-19,21,24H,14-17H2,1-4H3;1H/q+1;/p-1
InChIKeyCOVPRJKCDTVCHQ-UHFFFAOYSA-M
XLogP2.14
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride (CID 2834423) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride is CC1CCC(C(C)C)C(OC(=O)Cn2c(-c3ccccc3)[n+](C)c3ccccc32)C1.[Cl-].
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride?
The InChIKey is COVPRJKCDTVCHQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H33N2O2.ClH/c1-18(2)21-15-14-19(3)16-24(21)30-25(29)17-28-23-13-9-8-12-22(23)27(4)26(28)20-10-6-5-7-11-20;/h5-13,18-19,21,24H,14-17H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride?
(5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride has a molecular weight of 441.02 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(3-methyl-2-phenylbenzimidazol-3-ium-1-yl)acetate chloride is sourced from PubChem (CID 2834423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).