1-hexyl-3,4-dioctadecylpyridin-1-ium

C47H90N+ — CID 69397269

IUPAC1-hexyl-3,4-dioctadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCC)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H90N/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-46-42-44-48(43-39-12-9-6-3)45-47(46)41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h42,44-45H,4-41,43H2,1-3H3/q+1
InChIKeyKTHQHJQBSPYBSU-UHFFFAOYSA-N
MW669.24 g/mol
LogP16.16
Rot. Bonds39

About 1-hexyl-3,4-dioctadecylpyridin-1-ium

1-hexyl-3,4-dioctadecylpyridin-1-ium (PubChem CID 69397269) has the molecular formula C47H90N+ and a molecular weight of 669.24 g/mol. Its IUPAC name is 1-hexyl-3,4-dioctadecylpyridin-1-ium.

Molecular Properties

Compound Name1-hexyl-3,4-dioctadecylpyridin-1-ium
PubChem CID69397269
Molecular FormulaC47H90N+
Molecular Weight669.24 g/mol
Exact Mass668.71
IUPAC Name1-hexyl-3,4-dioctadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCC)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C47H90N/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-46-42-44-48(43-39-12-9-6-3)45-47(46)41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h42,44-45H,4-41,43H2,1-3H3/q+1
InChIKeyKTHQHJQBSPYBSU-UHFFFAOYSA-N
XLogP16.16
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds39
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.24
LogP ≤ 516.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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

3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3,4-dioctadecylpyridin-1-ium?
The IUPAC name of 1-hexyl-3,4-dioctadecylpyridin-1-ium (CID 69397269) is 1-hexyl-3,4-dioctadecylpyridin-1-ium.
What is the SMILES notation for 1-hexyl-3,4-dioctadecylpyridin-1-ium?
The canonical SMILES for 1-hexyl-3,4-dioctadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCC)cc1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-hexyl-3,4-dioctadecylpyridin-1-ium?
The InChIKey is KTHQHJQBSPYBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H90N/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-37-40-46-42-44-48(43-39-12-9-6-3)45-47(46)41-38-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h42,44-45H,4-41,43H2,1-3H3/q+1.
What are the key properties of 1-hexyl-3,4-dioctadecylpyridin-1-ium?
1-hexyl-3,4-dioctadecylpyridin-1-ium has a molecular weight of 669.24 g/mol, XLogP of 16.16, 39 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3,4-dioctadecylpyridin-1-ium is sourced from PubChem (CID 69397269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).