1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium

C26H40NO+ — CID 3103107

IUPAC1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium
SMILESCCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1
InChIInChI=1S/C26H40NO/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3/q+1
InChIKeyNRVQIWQMLUFSOV-UHFFFAOYSA-N
MW382.61 g/mol
LogP6.61
Rot. Bonds14

About 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium

1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium (PubChem CID 3103107) has the molecular formula C26H40NO+ and a molecular weight of 382.61 g/mol. Its IUPAC name is 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium
PubChem CID3103107
Molecular FormulaC26H40NO+
Molecular Weight382.61 g/mol
Exact Mass382.31
IUPAC Name1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium
SMILESCCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1
InChIInChI=1S/C26H40NO/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3/q+1
InChIKeyNRVQIWQMLUFSOV-UHFFFAOYSA-N
XLogP6.61
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.61
LogP ≤ 56.61
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-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium?
The IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium (CID 3103107) is 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium.
What is the SMILES notation for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium?
The canonical SMILES for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium is CCCCCc1ccc(OCCCC[n+]2cccc(C)c2)c(CCCCC)c1.
What is the InChIKey of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium?
The InChIKey is NRVQIWQMLUFSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40NO/c1-4-6-8-14-24-16-17-26(25(21-24)15-9-7-5-2)28-20-11-10-18-27-19-12-13-23(3)22-27/h12-13,16-17,19,21-22H,4-11,14-15,18,20H2,1-3H3/q+1.
What are the key properties of 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium?
1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium has a molecular weight of 382.61 g/mol, XLogP of 6.61, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dipentylphenoxy)butyl]-3-methylpyridin-1-ium is sourced from PubChem (CID 3103107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).