1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide

C27H34INOS — CID 53232271

IUPAC1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide
SMILESCOc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-]
InChIInChI=1S/C27H34NOS.HI/c1-29-24-15-10-16-25(20-24)30-26-19-23-14-7-8-17-27(23)28(21-26)18-9-3-6-13-22-11-4-2-5-12-22;/h7-8,10,14-17,19-22H,2-6,9,11-13,18H2,1H3;1H/q+1;/p-1
InChIKeyYRGGNZUOAFUPNW-UHFFFAOYSA-M
MW547.55 g/mol
LogP4.43
Rot. Bonds9

About 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide

1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide (PubChem CID 53232271) has the molecular formula C27H34INOS and a molecular weight of 547.55 g/mol. Its IUPAC name is 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide.

Molecular Properties

Compound Name1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide
PubChem CID53232271
Molecular FormulaC27H34INOS
Molecular Weight547.55 g/mol
Exact Mass547.14
IUPAC Name1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide
SMILESCOc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-]
InChIInChI=1S/C27H34NOS.HI/c1-29-24-15-10-16-25(20-24)30-26-19-23-14-7-8-17-27(23)28(21-26)18-9-3-6-13-22-11-4-2-5-12-22;/h7-8,10,14-17,19-22H,2-6,9,11-13,18H2,1H3;1H/q+1;/p-1
InChIKeyYRGGNZUOAFUPNW-UHFFFAOYSA-M
XLogP4.43
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide?
The IUPAC name of 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide (CID 53232271) is 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide.
What is the SMILES notation for 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide?
The canonical SMILES for 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide is COc1cccc(Sc2cc3ccccc3[n+](CCCCCC3CCCCC3)c2)c1.[I-].
What is the InChIKey of 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide?
The InChIKey is YRGGNZUOAFUPNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H34NOS.HI/c1-29-24-15-10-16-25(20-24)30-26-19-23-14-7-8-17-27(23)28(21-26)18-9-3-6-13-22-11-4-2-5-12-22;/h7-8,10,14-17,19-22H,2-6,9,11-13,18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide?
1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide has a molecular weight of 547.55 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-cyclohexylpentyl)-3-(3-methoxyphenyl)sulfanylquinolin-1-ium iodide is sourced from PubChem (CID 53232271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).