3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium

C42H80N+ — CID 69396319

IUPAC3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](C(C)C)cc1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38-43(40(3)4)39-42(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36H2,1-4H3/q+1
InChIKeyZJIDSYSNFQIKGY-UHFFFAOYSA-N
MW599.11 g/mol
LogP14.38
Rot. Bonds33

About 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium

3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium (PubChem CID 69396319) has the molecular formula C42H80N+ and a molecular weight of 599.11 g/mol. Its IUPAC name is 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium
PubChem CID69396319
Molecular FormulaC42H80N+
Molecular Weight599.11 g/mol
Exact Mass598.63
IUPAC Name3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCc1cc[n+](C(C)C)cc1CCCCCCCCCCCCCCCCC
InChIInChI=1S/C42H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38-43(40(3)4)39-42(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36H2,1-4H3/q+1
InChIKeyZJIDSYSNFQIKGY-UHFFFAOYSA-N
XLogP14.38
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 514.38
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-di(nonadecyl)-1-(1-phenylpropyl)pyridin-1-ium
CID 69397613
1-methyl-3,4-di(pentadecyl)pyridin-1-ium
CID 69388819
3,4-di(pentadecyl)-1-pentylpyridin-1-ium
CID 69392745
1-heptyl-3,4-di(tetradecyl)pyridin-1-ium
CID 69398053
1-nonadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 69392749
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-dioctyl-1-pentadecylpyridin-1-ium
CID 69391352
1-octadecyl-3,4-di(pentadecyl)pyridin-1-ium
CID 154154908
1-nonadecyl-3,4-di(tridecyl)pyridin-1-ium
CID 69396103
3,4-didodecyl-1-tridecylpyridin-1-ium
CID 69394522

Frequently Asked Questions

What is the IUPAC name of 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium?
The IUPAC name of 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium (CID 69396319) is 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium?
The canonical SMILES for 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium is CCCCCCCCCCCCCCCCCc1cc[n+](C(C)C)cc1CCCCCCCCCCCCCCCCC.
What is the InChIKey of 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium?
The InChIKey is ZJIDSYSNFQIKGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H80N/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-41-37-38-43(40(3)4)39-42(41)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2/h37-40H,5-36H2,1-4H3/q+1.
What are the key properties of 3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium?
3,4-di(heptadecyl)-1-propan-2-ylpyridin-1-ium has a molecular weight of 599.11 g/mol, XLogP of 14.38, 33 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-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 69396319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).