3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium

C54H104N+ — CID 69388075

IUPAC3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCCCCCCC)cc1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104N/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53-49-51-55(50-46-43-40-37-34-31-24-21-18-15-12-9-6-3)52-54(53)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h49,51-52H,4-48,50H2,1-3H3/q+1
InChIKeyCLUNWSOAONINBX-UHFFFAOYSA-N
MW767.43 g/mol
LogP18.89
Rot. Bonds46

About 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium

3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium (PubChem CID 69388075) has the molecular formula C54H104N+ and a molecular weight of 767.43 g/mol. Its IUPAC name is 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium.

Molecular Properties

Compound Name3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
PubChem CID69388075
Molecular FormulaC54H104N+
Molecular Weight767.43 g/mol
Exact Mass766.82
IUPAC Name3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCCCCCCC)cc1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C54H104N/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53-49-51-55(50-46-43-40-37-34-31-24-21-18-15-12-9-6-3)52-54(53)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h49,51-52H,4-48,50H2,1-3H3/q+1
InChIKeyCLUNWSOAONINBX-UHFFFAOYSA-N
XLogP18.89
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds46
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.43
LogP ≤ 518.89
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
1-heptyl-3,4-dioctadecylpyridin-1-ium
CID 69395112
3,4-diheptyl-1-pentylpyridin-1-ium
CID 69397631
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium?
The IUPAC name of 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium (CID 69388075) is 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium.
What is the SMILES notation for 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium?
The canonical SMILES for 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCCCCCCCCCC)cc1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium?
The InChIKey is CLUNWSOAONINBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H104N/c1-4-7-10-13-16-19-22-25-27-29-32-35-38-41-44-47-53-49-51-55(50-46-43-40-37-34-31-24-21-18-15-12-9-6-3)52-54(53)48-45-42-39-36-33-30-28-26-23-20-17-14-11-8-5-2/h49,51-52H,4-48,50H2,1-3H3/q+1.
What are the key properties of 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium?
3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium has a molecular weight of 767.43 g/mol, XLogP of 18.89, 46 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(heptadecyl)-1-pentadecylpyridin-1-ium is sourced from PubChem (CID 69388075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).