1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride

C25H46ClN — CID 23338467

IUPAC1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
SMILESCCCCCCCCCC(CCCCCC)c1cc[n+](CCCC)cc1.[Cl-]
InChIInChI=1S/C25H46N.ClH/c1-4-7-10-12-13-14-16-18-24(17-15-11-8-5-2)25-19-22-26(23-20-25)21-9-6-3;/h19-20,22-24H,4-18,21H2,1-3H3;1H/q+1;/p-1
InChIKeyFWTPNVWOSCOZNA-UHFFFAOYSA-M
MW396.10 g/mol
LogP4.97
Rot. Bonds17

About 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride

1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride (PubChem CID 23338467) has the molecular formula C25H46ClN and a molecular weight of 396.10 g/mol. Its IUPAC name is 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride.

Molecular Properties

Compound Name1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
PubChem CID23338467
Molecular FormulaC25H46ClN
Molecular Weight396.10 g/mol
Exact Mass395.33
IUPAC Name1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride
SMILESCCCCCCCCCC(CCCCCC)c1cc[n+](CCCC)cc1.[Cl-]
InChIInChI=1S/C25H46N.ClH/c1-4-7-10-12-13-14-16-18-24(17-15-11-8-5-2)25-19-22-26(23-20-25)21-9-6-3;/h19-20,22-24H,4-18,21H2,1-3H3;1H/q+1;/p-1
InChIKeyFWTPNVWOSCOZNA-UHFFFAOYSA-M
XLogP4.97
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.10
LogP ≤ 54.97
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

4-tritriacontan-17-yl-1-[5-(4-tritriacontan-17-ylpyridin-1-ium-1-yl)pentyl]pyridin-1-ium dichloride
CID 11804430
1-hexyl-4-nonan-5-ylpyridin-1-ium
CID 71367879
4-propan-2-yl-1-tridecylpyridin-1-ium
CID 69404783
4-propan-2-yl-1-undecylpyridin-1-ium
CID 69406935
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
1-ethyl-4-undecan-4-ylbenzene
CID 14568440
1-butyl-4-(1-heptylpyridin-1-ium-4-yl)pyridin-1-ium
CID 102190926
1-butyl-4-(1-octadecylpyridin-1-ium-4-yl)pyridin-1-ium
CID 70694251
4-hexadecan-7-ylphenol
CID 71320883
5-(1-methylpyridin-1-ium-4-yl)tricos-14-en-1-amine chloride
CID 69256011
1-methyl-4-undecan-6-ylbenzene
CID 54207407

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride?
The IUPAC name of 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride (CID 23338467) is 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride.
What is the SMILES notation for 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride?
The canonical SMILES for 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride is CCCCCCCCCC(CCCCCC)c1cc[n+](CCCC)cc1.[Cl-].
What is the InChIKey of 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride?
The InChIKey is FWTPNVWOSCOZNA-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H46N.ClH/c1-4-7-10-12-13-14-16-18-24(17-15-11-8-5-2)25-19-22-26(23-20-25)21-9-6-3;/h19-20,22-24H,4-18,21H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride?
1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride has a molecular weight of 396.10 g/mol, XLogP of 4.97, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-hexadecan-7-ylpyridin-1-ium chloride is sourced from PubChem (CID 23338467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).