1-butyl-3,4-didodecylpyridin-1-ium

C33H62N+ — CID 69389005

IUPAC1-butyl-3,4-didodecylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc[n+](CCCC)cc1CCCCCCCCCCCC
InChIInChI=1S/C33H62N/c1-4-7-10-12-14-16-18-20-22-24-26-32-28-30-34(29-9-6-3)31-33(32)27-25-23-21-19-17-15-13-11-8-5-2/h28,30-31H,4-27,29H2,1-3H3/q+1
InChIKeyFVVOZNSCTWWOFC-UHFFFAOYSA-N
MW472.87 g/mol
LogP10.70
Rot. Bonds25

About 1-butyl-3,4-didodecylpyridin-1-ium

1-butyl-3,4-didodecylpyridin-1-ium (PubChem CID 69389005) has the molecular formula C33H62N+ and a molecular weight of 472.87 g/mol. Its IUPAC name is 1-butyl-3,4-didodecylpyridin-1-ium.

Molecular Properties

Compound Name1-butyl-3,4-didodecylpyridin-1-ium
PubChem CID69389005
Molecular FormulaC33H62N+
Molecular Weight472.87 g/mol
Exact Mass472.49
IUPAC Name1-butyl-3,4-didodecylpyridin-1-ium
SMILESCCCCCCCCCCCCc1cc[n+](CCCC)cc1CCCCCCCCCCCC
InChIInChI=1S/C33H62N/c1-4-7-10-12-14-16-18-20-22-24-26-32-28-30-34(29-9-6-3)31-33(32)27-25-23-21-19-17-15-13-11-8-5-2/h28,30-31H,4-27,29H2,1-3H3/q+1
InChIKeyFVVOZNSCTWWOFC-UHFFFAOYSA-N
XLogP10.70
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds25
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.87
LogP ≤ 510.70
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

3,4-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
3,4-di(pentadecyl)-1-undecylpyridin-1-ium
CID 69389970
1-hexyl-3,4-dioctadecylpyridin-1-ium
CID 69397269
1-pentyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396186
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522
3,4-di(heptadecyl)-1-hexadecylpyridin-1-ium
CID 69396202
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
CID 69388075
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3,4-didodecylpyridin-1-ium?
The IUPAC name of 1-butyl-3,4-didodecylpyridin-1-ium (CID 69389005) is 1-butyl-3,4-didodecylpyridin-1-ium.
What is the SMILES notation for 1-butyl-3,4-didodecylpyridin-1-ium?
The canonical SMILES for 1-butyl-3,4-didodecylpyridin-1-ium is CCCCCCCCCCCCc1cc[n+](CCCC)cc1CCCCCCCCCCCC.
What is the InChIKey of 1-butyl-3,4-didodecylpyridin-1-ium?
The InChIKey is FVVOZNSCTWWOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H62N/c1-4-7-10-12-14-16-18-20-22-24-26-32-28-30-34(29-9-6-3)31-33(32)27-25-23-21-19-17-15-13-11-8-5-2/h28,30-31H,4-27,29H2,1-3H3/q+1.
What are the key properties of 1-butyl-3,4-didodecylpyridin-1-ium?
1-butyl-3,4-didodecylpyridin-1-ium has a molecular weight of 472.87 g/mol, XLogP of 10.70, 25 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3,4-didodecylpyridin-1-ium is sourced from PubChem (CID 69389005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).