1-docosylpyridin-1-ium;dodecylbenzene

C45H80N+ — CID 175305615

IUPAC1-docosylpyridin-1-ium;dodecylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C27H50N.C18H30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h21,23-24,26-27H,2-20,22,25H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q+1;
InChIKeyVBZYDBKAWPGMMZ-UHFFFAOYSA-N
MW635.14 g/mol
LogP14.95
Rot. Bonds32

About 1-docosylpyridin-1-ium;dodecylbenzene

1-docosylpyridin-1-ium;dodecylbenzene (PubChem CID 175305615) has the molecular formula C45H80N+ and a molecular weight of 635.14 g/mol. Its IUPAC name is 1-docosylpyridin-1-ium;dodecylbenzene.

Molecular Properties

Compound Name1-docosylpyridin-1-ium;dodecylbenzene
PubChem CID175305615
Molecular FormulaC45H80N+
Molecular Weight635.14 g/mol
Exact Mass634.63
IUPAC Name1-docosylpyridin-1-ium;dodecylbenzene
SMILESCCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCc1ccccc1
InChIInChI=1S/C27H50N.C18H30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h21,23-24,26-27H,2-20,22,25H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q+1;
InChIKeyVBZYDBKAWPGMMZ-UHFFFAOYSA-N
XLogP14.95
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.14
LogP ≤ 514.95
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-[4-(4-butylphenyl)butyl]pyridin-1-ium
CID 157420340
1-[2-(4-dodecylphenyl)ethyl]pyridin-1-ium
CID 23338438
1-heptyl-4-pentadecylpyridin-1-ium
CID 69392456
4-decyl-1-heptylpyridin-1-ium
CID 69386084
4-hexyl-1-pentylpyridin-1-ium
CID 69396587
1-octadecyl-4-octylpyridin-1-ium
CID 69390260
4-decyl-1-nonadecylpyridin-1-ium
CID 69394028
4-dodecyl-1-pentylpyridin-1-ium
CID 69391900
1-pentadecyl-4-tetradecylpyridin-1-ium
CID 69388055
1-nonyl-4-octylpyridin-1-ium
CID 69390561
1-nonyl-4-octadecylpyridin-1-ium
CID 69394082
1-octadecyl-4-undecylpyridin-1-ium
CID 69394600

Frequently Asked Questions

What is the IUPAC name of 1-docosylpyridin-1-ium;dodecylbenzene?
The IUPAC name of 1-docosylpyridin-1-ium;dodecylbenzene (CID 175305615) is 1-docosylpyridin-1-ium;dodecylbenzene.
What is the SMILES notation for 1-docosylpyridin-1-ium;dodecylbenzene?
The canonical SMILES for 1-docosylpyridin-1-ium;dodecylbenzene is CCCCCCCCCCCCCCCCCCCCCC[n+]1ccccc1.CCCCCCCCCCCCc1ccccc1.
What is the InChIKey of 1-docosylpyridin-1-ium;dodecylbenzene?
The InChIKey is VBZYDBKAWPGMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50N.C18H30/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25-28-26-23-21-24-27-28;1-2-3-4-5-6-7-8-9-10-12-15-18-16-13-11-14-17-18/h21,23-24,26-27H,2-20,22,25H2,1H3;11,13-14,16-17H,2-10,12,15H2,1H3/q+1;.
What are the key properties of 1-docosylpyridin-1-ium;dodecylbenzene?
1-docosylpyridin-1-ium;dodecylbenzene has a molecular weight of 635.14 g/mol, XLogP of 14.95, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-docosylpyridin-1-ium;dodecylbenzene is sourced from PubChem (CID 175305615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).