1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium

C30H43N2S+ — CID 101163659

IUPAC1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(-c2ccc(-c3ccncc3)s2)c1
InChIInChI=1S/C30H43N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-32-25-16-17-28(26-32)30-19-18-29(33-30)27-20-22-31-23-21-27/h16-23,25-26H,2-15,24H2,1H3/q+1
InChIKeyVNXIGXNNJUSUJM-UHFFFAOYSA-N
MW463.76 g/mol
LogP9.25
Rot. Bonds17

About 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium

1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium (PubChem CID 101163659) has the molecular formula C30H43N2S+ and a molecular weight of 463.76 g/mol. Its IUPAC name is 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium.

Molecular Properties

Compound Name1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium
PubChem CID101163659
Molecular FormulaC30H43N2S+
Molecular Weight463.76 g/mol
Exact Mass463.31
IUPAC Name1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1cccc(-c2ccc(-c3ccncc3)s2)c1
InChIInChI=1S/C30H43N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-32-25-16-17-28(26-32)30-19-18-29(33-30)27-20-22-31-23-21-27/h16-23,25-26H,2-15,24H2,1H3/q+1
InChIKeyVNXIGXNNJUSUJM-UHFFFAOYSA-N
XLogP9.25
TPSA16.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.76
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-tetradecyl-3-(1-tetradecylpyridin-1-ium-3-yl)pyridin-1-ium dibromide
CID 118708472
4-pyridin-4-yl-1-tetradecylpyridin-1-ium bromide
CID 70685881
1-heptyl-4-pyridin-4-ylpyridin-1-ium;bromide;hydrobromide
CID 174776003
3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-heptyl-4-pyridin-4-ylpyridin-1-ium hexafluorophosphate
CID 177370087
1-decyl-3-[4-[4-(1-decylpyridin-1-ium-3-yl)phenoxy]phenyl]pyridin-1-ium
CID 172799994
1-dodecyl-3-propylpyridin-1-ium chloride
CID 171570452
1-butyl-4-pyridin-4-ylpyridin-1-ium bromide
CID 14219812
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-ethyl-1-octylpyridin-1-ium fluoride
CID 171570850

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium?
The IUPAC name of 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium (CID 101163659) is 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium.
What is the SMILES notation for 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium?
The canonical SMILES for 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1cccc(-c2ccc(-c3ccncc3)s2)c1.
What is the InChIKey of 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium?
The InChIKey is VNXIGXNNJUSUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43N2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24-32-25-16-17-28(26-32)30-19-18-29(33-30)27-20-22-31-23-21-27/h16-23,25-26H,2-15,24H2,1H3/q+1.
What are the key properties of 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium?
1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium has a molecular weight of 463.76 g/mol, XLogP of 9.25, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-3-(5-pyridin-4-ylthiophen-2-yl)pyridin-1-ium is sourced from PubChem (CID 101163659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).