3,4-di(pentadecyl)-1-pentylpyridin-1-ium

C40H76N+ — CID 69392745

IUPAC3,4-di(pentadecyl)-1-pentylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCCCCCCCCCC
InChIInChI=1S/C40H76N/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-39-35-37-41(36-32-9-6-3)38-40(39)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35,37-38H,4-34,36H2,1-3H3/q+1
InChIKeySBFWBRQBQGTPDR-UHFFFAOYSA-N
MW571.06 g/mol
LogP13.43
Rot. Bonds32

About 3,4-di(pentadecyl)-1-pentylpyridin-1-ium

3,4-di(pentadecyl)-1-pentylpyridin-1-ium (PubChem CID 69392745) has the molecular formula C40H76N+ and a molecular weight of 571.06 g/mol. Its IUPAC name is 3,4-di(pentadecyl)-1-pentylpyridin-1-ium.

Molecular Properties

Compound Name3,4-di(pentadecyl)-1-pentylpyridin-1-ium
PubChem CID69392745
Molecular FormulaC40H76N+
Molecular Weight571.06 g/mol
Exact Mass570.60
IUPAC Name3,4-di(pentadecyl)-1-pentylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCCCCCCCCCC
InChIInChI=1S/C40H76N/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-39-35-37-41(36-32-9-6-3)38-40(39)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35,37-38H,4-34,36H2,1-3H3/q+1
InChIKeySBFWBRQBQGTPDR-UHFFFAOYSA-N
XLogP13.43
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.06
LogP ≤ 513.43
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
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
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053

Frequently Asked Questions

What is the IUPAC name of 3,4-di(pentadecyl)-1-pentylpyridin-1-ium?
The IUPAC name of 3,4-di(pentadecyl)-1-pentylpyridin-1-ium (CID 69392745) is 3,4-di(pentadecyl)-1-pentylpyridin-1-ium.
What is the SMILES notation for 3,4-di(pentadecyl)-1-pentylpyridin-1-ium?
The canonical SMILES for 3,4-di(pentadecyl)-1-pentylpyridin-1-ium is CCCCCCCCCCCCCCCc1cc[n+](CCCCC)cc1CCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(pentadecyl)-1-pentylpyridin-1-ium?
The InChIKey is SBFWBRQBQGTPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H76N/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-33-39-35-37-41(36-32-9-6-3)38-40(39)34-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h35,37-38H,4-34,36H2,1-3H3/q+1.
What are the key properties of 3,4-di(pentadecyl)-1-pentylpyridin-1-ium?
3,4-di(pentadecyl)-1-pentylpyridin-1-ium has a molecular weight of 571.06 g/mol, XLogP of 13.43, 32 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-di(pentadecyl)-1-pentylpyridin-1-ium is sourced from PubChem (CID 69392745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).