1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride

C24H36ClNO — CID 16681822

IUPAC1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride
SMILESCCCCCc1ccc(OCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIInChI=1S/C24H36NO.ClH/c1-3-5-8-13-22-15-16-24(23(21-22)14-9-6-4-2)26-20-12-19-25-17-10-7-11-18-25;/h7,10-11,15-18,21H,3-6,8-9,12-14,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyWXWLHBNPAXAQKB-UHFFFAOYSA-M
MW390.01 g/mol
LogP2.91
Rot. Bonds13

About 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride

1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride (PubChem CID 16681822) has the molecular formula C24H36ClNO and a molecular weight of 390.01 g/mol. Its IUPAC name is 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride
PubChem CID16681822
Molecular FormulaC24H36ClNO
Molecular Weight390.01 g/mol
Exact Mass389.25
IUPAC Name1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride
SMILESCCCCCc1ccc(OCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-]
InChIInChI=1S/C24H36NO.ClH/c1-3-5-8-13-22-15-16-24(23(21-22)14-9-6-4-2)26-20-12-19-25-17-10-7-11-18-25;/h7,10-11,15-18,21H,3-6,8-9,12-14,19-20H2,1-2H3;1H/q+1;/p-1
InChIKeyWXWLHBNPAXAQKB-UHFFFAOYSA-M
XLogP2.91
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.01
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride?
The IUPAC name of 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride (CID 16681822) is 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride.
What is the SMILES notation for 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride?
The canonical SMILES for 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride is CCCCCc1ccc(OCCC[n+]2ccccc2)c(CCCCC)c1.[Cl-].
What is the InChIKey of 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride?
The InChIKey is WXWLHBNPAXAQKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H36NO.ClH/c1-3-5-8-13-22-15-16-24(23(21-22)14-9-6-4-2)26-20-12-19-25-17-10-7-11-18-25;/h7,10-11,15-18,21H,3-6,8-9,12-14,19-20H2,1-2H3;1H/q+1;/p-1.
What are the key properties of 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride?
1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride has a molecular weight of 390.01 g/mol, XLogP of 2.91, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,4-dipentylphenoxy)propyl]pyridin-1-ium chloride is sourced from PubChem (CID 16681822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).