1-heptadecyl-3,5-dipropylpyridin-1-ium

C28H52N+ — CID 69388457

IUPAC1-heptadecyl-3,5-dipropylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1cc(CCC)cc(CCC)c1
InChIInChI=1S/C28H52N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-25-27(21-5-2)24-28(26-29)22-6-3/h24-26H,4-23H2,1-3H3/q+1
InChIKeyQPMQCNMUSPTDDX-UHFFFAOYSA-N
MW402.73 g/mol
LogP8.75
Rot. Bonds20

About 1-heptadecyl-3,5-dipropylpyridin-1-ium

1-heptadecyl-3,5-dipropylpyridin-1-ium (PubChem CID 69388457) has the molecular formula C28H52N+ and a molecular weight of 402.73 g/mol. Its IUPAC name is 1-heptadecyl-3,5-dipropylpyridin-1-ium.

Molecular Properties

Compound Name1-heptadecyl-3,5-dipropylpyridin-1-ium
PubChem CID69388457
Molecular FormulaC28H52N+
Molecular Weight402.73 g/mol
Exact Mass402.41
IUPAC Name1-heptadecyl-3,5-dipropylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCC[n+]1cc(CCC)cc(CCC)c1
InChIInChI=1S/C28H52N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-25-27(21-5-2)24-28(26-29)22-6-3/h24-26H,4-23H2,1-3H3/q+1
InChIKeyQPMQCNMUSPTDDX-UHFFFAOYSA-N
XLogP8.75
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.73
LogP ≤ 58.75
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

3,5-diheptyl-1-nonadecylpyridin-1-ium
CID 69395824
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-butyl-3,5-dipropylpyridin-1-ium
CID 69395141
1-hexadecyl-4-propylpyridin-1-ium
CID 69389334
1-octyl-4-propylpyridin-1-ium
CID 18377811
3,5-didodecyl-1-ethylpyridin-1-ium
CID 69391702
1-dodecyl-3-propylpyridin-1-ium chloride
CID 171570452
1-nonyl-4-propylpyridin-1-ium fluoride
CID 171569989
1-hexyl-4-propylpyridin-1-ium fluoride
CID 171571557
1-pentyl-4-propylpyridin-1-ium
CID 69394623

Frequently Asked Questions

What is the IUPAC name of 1-heptadecyl-3,5-dipropylpyridin-1-ium?
The IUPAC name of 1-heptadecyl-3,5-dipropylpyridin-1-ium (CID 69388457) is 1-heptadecyl-3,5-dipropylpyridin-1-ium.
What is the SMILES notation for 1-heptadecyl-3,5-dipropylpyridin-1-ium?
The canonical SMILES for 1-heptadecyl-3,5-dipropylpyridin-1-ium is CCCCCCCCCCCCCCCCC[n+]1cc(CCC)cc(CCC)c1.
What is the InChIKey of 1-heptadecyl-3,5-dipropylpyridin-1-ium?
The InChIKey is QPMQCNMUSPTDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-25-27(21-5-2)24-28(26-29)22-6-3/h24-26H,4-23H2,1-3H3/q+1.
What are the key properties of 1-heptadecyl-3,5-dipropylpyridin-1-ium?
1-heptadecyl-3,5-dipropylpyridin-1-ium has a molecular weight of 402.73 g/mol, XLogP of 8.75, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptadecyl-3,5-dipropylpyridin-1-ium is sourced from PubChem (CID 69388457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).