3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride

C42H76ClN — CID 11273629

IUPAC3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCCc1ccc[n+](CCCCCCCC/C=C\CCCCCCCC)c1.[Cl-]
InChIInChI=1S/C42H76N.ClH/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-37-42-38-36-40-43(41-42)39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h17-20,36,38,40-41H,3-16,21-35,37,39H2,1-2H3;1H/q+1;/p-1/b19-17-,20-18-;
InChIKeyNIQXCVJJBUMQKD-AWLASTDMSA-M
MW630.53 g/mol
LogP10.99
Rot. Bonds33

About 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride

3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride (PubChem CID 11273629) has the molecular formula C42H76ClN and a molecular weight of 630.53 g/mol. Its IUPAC name is 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride.

Molecular Properties

Compound Name3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride
PubChem CID11273629
Molecular FormulaC42H76ClN
Molecular Weight630.53 g/mol
Exact Mass629.57
IUPAC Name3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride
SMILESCCCCCCCC/C=C\CCCCCCCCCc1ccc[n+](CCCCCCCC/C=C\CCCCCCCC)c1.[Cl-]
InChIInChI=1S/C42H76N.ClH/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-37-42-38-36-40-43(41-42)39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h17-20,36,38,40-41H,3-16,21-35,37,39H2,1-2H3;1H/q+1;/p-1/b19-17-,20-18-;
InChIKeyNIQXCVJJBUMQKD-AWLASTDMSA-M
XLogP10.99
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.53
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
3-butyl-1-octadecylpyridin-1-ium
CID 69394890
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997

Frequently Asked Questions

What is the IUPAC name of 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride?
The IUPAC name of 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride (CID 11273629) is 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride.
What is the SMILES notation for 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride?
The canonical SMILES for 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride is CCCCCCCC/C=C\CCCCCCCCCc1ccc[n+](CCCCCCCC/C=C\CCCCCCCC)c1.[Cl-].
What is the InChIKey of 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride?
The InChIKey is NIQXCVJJBUMQKD-AWLASTDMSA-M. The full InChI is InChI=1S/C42H76N.ClH/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-37-42-38-36-40-43(41-42)39-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2;/h17-20,36,38,40-41H,3-16,21-35,37,39H2,1-2H3;1H/q+1;/p-1/b19-17-,20-18-;.
What are the key properties of 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride?
3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride has a molecular weight of 630.53 g/mol, XLogP of 10.99, 33 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-nonadec-10-enyl]-1-[(Z)-octadec-9-enyl]pyridin-1-ium chloride is sourced from PubChem (CID 11273629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).