1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium

C45H80N2+2 — CID 132541159

IUPAC1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(CCCc2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H80N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38-46-40-34-44(35-41-46)32-31-33-45-36-42-47(43-37-45)39-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33,38-39H2,1-2H3/q+2
InChIKeyLGSVIJUUMQSUCN-UHFFFAOYSA-N
MW649.15 g/mol
LogP13.40
Rot. Bonds34

About 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium

1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium (PubChem CID 132541159) has the molecular formula C45H80N2+2 and a molecular weight of 649.15 g/mol. Its IUPAC name is 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium.

Molecular Properties

Compound Name1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
PubChem CID132541159
Molecular FormulaC45H80N2+2
Molecular Weight649.15 g/mol
Exact Mass648.63
IUPAC Name1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium
SMILESCCCCCCCCCCCCCCCC[n+]1ccc(CCCc2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C45H80N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38-46-40-34-44(35-41-46)32-31-33-45-36-42-47(43-37-45)39-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33,38-39H2,1-2H3/q+2
InChIKeyLGSVIJUUMQSUCN-UHFFFAOYSA-N
XLogP13.40
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.15
LogP ≤ 513.40
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'}

Analyze 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium with MolForge

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Related Compounds

1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600
4-butyl-1-dodecylpyridin-1-ium chloride
CID 22164599
1-decyl-4-tridecylpyridin-1-ium chloride
CID 11362636

Frequently Asked Questions

What is the IUPAC name of 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium?
The IUPAC name of 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium (CID 132541159) is 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium.
What is the SMILES notation for 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium?
The canonical SMILES for 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium is CCCCCCCCCCCCCCCC[n+]1ccc(CCCc2cc[n+](CCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium?
The InChIKey is LGSVIJUUMQSUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H80N2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-38-46-40-34-44(35-41-46)32-31-33-45-36-42-47(43-37-45)39-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-37,40-43H,3-33,38-39H2,1-2H3/q+2.
What are the key properties of 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium?
1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium has a molecular weight of 649.15 g/mol, XLogP of 13.40, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexadecyl-4-[3-(1-hexadecylpyridin-1-ium-4-yl)propyl]pyridin-1-ium is sourced from PubChem (CID 132541159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).