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

C27H42NO+ — CID 3344725

IUPAC1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium
SMILESCCCCCc1ccc(OCCCC[n+]2cccc(C)c2C)c(CCCCC)c1
InChIInChI=1S/C27H42NO/c1-5-7-9-15-25-17-18-27(26(22-25)16-10-8-6-2)29-21-12-11-19-28-20-13-14-23(3)24(28)4/h13-14,17-18,20,22H,5-12,15-16,19,21H2,1-4H3/q+1
InChIKeyZYZQKFZNENOVPS-UHFFFAOYSA-N
MW396.64 g/mol
LogP6.92
Rot. Bonds14

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

1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium (PubChem CID 3344725) has the molecular formula C27H42NO+ and a molecular weight of 396.64 g/mol. Its IUPAC name is 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium.

Molecular Properties

Compound Name1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium
PubChem CID3344725
Molecular FormulaC27H42NO+
Molecular Weight396.64 g/mol
Exact Mass396.33
IUPAC Name1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium
SMILESCCCCCc1ccc(OCCCC[n+]2cccc(C)c2C)c(CCCCC)c1
InChIInChI=1S/C27H42NO/c1-5-7-9-15-25-17-18-27(26(22-25)16-10-8-6-2)29-21-12-11-19-28-20-13-14-23(3)24(28)4/h13-14,17-18,20,22H,5-12,15-16,19,21H2,1-4H3/q+1
InChIKeyZYZQKFZNENOVPS-UHFFFAOYSA-N
XLogP6.92
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.64
LogP ≤ 56.92
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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Related Compounds

Bisacodyl
CID 2391
(3E)-3-((2,4-Dimethoxyphenyl)methylene)-3,4,5,6-tetrahydro-2,3'-bipyridine
CID 5310985
4-[2-(4-Methoxy-phenyl)-vinyl]-pyridine
CID 735606
Ro 31-6930
CID 3036546
(3-Pyridylmethylene)indane 19a
CID 6539773
3-{[(1Z)-5-ethoxy-2,3-dihydro-1H-inden-1-ylidene]methyl}pyridine
CID 6539774
3-(6-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540049
3-(7-Methoxy-3,4-dihydronaphthalen-2-yl)pyridine
CID 6540057
2-(2,6-Dimethyl-4-propylphenoxy)-3,6-dimethyl-4-(pentan-3-yloxy)pyridine
CID 9820041
3-(6-Ethoxynaphthalen-2-yl)pyridine
CID 11557864
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium?
The IUPAC name of 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium (CID 3344725) is 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium.
What is the SMILES notation for 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium?
The canonical SMILES for 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium is CCCCCc1ccc(OCCCC[n+]2cccc(C)c2C)c(CCCCC)c1.
What is the InChIKey of 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium?
The InChIKey is ZYZQKFZNENOVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42NO/c1-5-7-9-15-25-17-18-27(26(22-25)16-10-8-6-2)29-21-12-11-19-28-20-13-14-23(3)24(28)4/h13-14,17-18,20,22H,5-12,15-16,19,21H2,1-4H3/q+1.
What are the key properties of 1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium?
1-[4-(2,4-dipentylphenoxy)butyl]-2,3-dimethylpyridin-1-ium has a molecular weight of 396.64 g/mol, XLogP of 6.92, 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]-2,3-dimethylpyridin-1-ium is sourced from PubChem (CID 3344725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).