3,5-diheptyl-1-nonadecylpyridin-1-ium

C38H72N+ — CID 69395824

IUPAC3,5-diheptyl-1-nonadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCC)cc(CCCCCCC)c1
InChIInChI=1S/C38H72N/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-30-33-39-35-37(31-28-25-11-8-5-2)34-38(36-39)32-29-26-12-9-6-3/h34-36H,4-33H2,1-3H3/q+1
InChIKeyYCICMQDKXNSTEH-UHFFFAOYSA-N
MW543.00 g/mol
LogP12.65
Rot. Bonds30

About 3,5-diheptyl-1-nonadecylpyridin-1-ium

3,5-diheptyl-1-nonadecylpyridin-1-ium (PubChem CID 69395824) has the molecular formula C38H72N+ and a molecular weight of 543.00 g/mol. Its IUPAC name is 3,5-diheptyl-1-nonadecylpyridin-1-ium.

Molecular Properties

Compound Name3,5-diheptyl-1-nonadecylpyridin-1-ium
PubChem CID69395824
Molecular FormulaC38H72N+
Molecular Weight543.00 g/mol
Exact Mass542.57
IUPAC Name3,5-diheptyl-1-nonadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCC)cc(CCCCCCC)c1
InChIInChI=1S/C38H72N/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-30-33-39-35-37(31-28-25-11-8-5-2)34-38(36-39)32-29-26-12-9-6-3/h34-36H,4-33H2,1-3H3/q+1
InChIKeyYCICMQDKXNSTEH-UHFFFAOYSA-N
XLogP12.65
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds30
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.00
LogP ≤ 512.65
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

1-dodecyl-3,5-di(tetradecyl)pyridin-1-ium
CID 69395325
3,5-didecyl-1-heptadecylpyridin-1-ium
CID 154159083
3,5-di(pentadecyl)-1-tridecylpyridin-1-ium
CID 154158028
1-heptadecyl-3,5-dipropylpyridin-1-ium
CID 69388457
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
1-butyl-3,5-dipropylpyridin-1-ium
CID 69395141
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-dodecyl-3-heptylpyridin-1-ium
CID 69392967
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

Frequently Asked Questions

What is the IUPAC name of 3,5-diheptyl-1-nonadecylpyridin-1-ium?
The IUPAC name of 3,5-diheptyl-1-nonadecylpyridin-1-ium (CID 69395824) is 3,5-diheptyl-1-nonadecylpyridin-1-ium.
What is the SMILES notation for 3,5-diheptyl-1-nonadecylpyridin-1-ium?
The canonical SMILES for 3,5-diheptyl-1-nonadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCCC[n+]1cc(CCCCCCC)cc(CCCCCCC)c1.
What is the InChIKey of 3,5-diheptyl-1-nonadecylpyridin-1-ium?
The InChIKey is YCICMQDKXNSTEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H72N/c1-4-7-10-13-14-15-16-17-18-19-20-21-22-23-24-27-30-33-39-35-37(31-28-25-11-8-5-2)34-38(36-39)32-29-26-12-9-6-3/h34-36H,4-33H2,1-3H3/q+1.
What are the key properties of 3,5-diheptyl-1-nonadecylpyridin-1-ium?
3,5-diheptyl-1-nonadecylpyridin-1-ium has a molecular weight of 543.00 g/mol, XLogP of 12.65, 30 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diheptyl-1-nonadecylpyridin-1-ium is sourced from PubChem (CID 69395824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).