1-heptyl-3,4-dioctadecylpyridin-1-ium

C48H92N+ — CID 69395112

IUPAC1-heptyl-3,4-dioctadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCC)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H92N/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-47-43-45-49(44-40-37-12-9-6-3)46-48(47)42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h43,45-46H,4-42,44H2,1-3H3/q+1
InChIKeyXTOHAKLNZKRCMW-UHFFFAOYSA-N
MW683.27 g/mol
LogP16.55
Rot. Bonds40

About 1-heptyl-3,4-dioctadecylpyridin-1-ium

1-heptyl-3,4-dioctadecylpyridin-1-ium (PubChem CID 69395112) has the molecular formula C48H92N+ and a molecular weight of 683.27 g/mol. Its IUPAC name is 1-heptyl-3,4-dioctadecylpyridin-1-ium.

Molecular Properties

Compound Name1-heptyl-3,4-dioctadecylpyridin-1-ium
PubChem CID69395112
Molecular FormulaC48H92N+
Molecular Weight683.27 g/mol
Exact Mass682.72
IUPAC Name1-heptyl-3,4-dioctadecylpyridin-1-ium
SMILESCCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCC)cc1CCCCCCCCCCCCCCCCCC
InChIInChI=1S/C48H92N/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-47-43-45-49(44-40-37-12-9-6-3)46-48(47)42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h43,45-46H,4-42,44H2,1-3H3/q+1
InChIKeyXTOHAKLNZKRCMW-UHFFFAOYSA-N
XLogP16.55
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.27
LogP ≤ 516.55
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
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 1-heptyl-3,4-dioctadecylpyridin-1-ium?
The IUPAC name of 1-heptyl-3,4-dioctadecylpyridin-1-ium (CID 69395112) is 1-heptyl-3,4-dioctadecylpyridin-1-ium.
What is the SMILES notation for 1-heptyl-3,4-dioctadecylpyridin-1-ium?
The canonical SMILES for 1-heptyl-3,4-dioctadecylpyridin-1-ium is CCCCCCCCCCCCCCCCCCc1cc[n+](CCCCCCC)cc1CCCCCCCCCCCCCCCCCC.
What is the InChIKey of 1-heptyl-3,4-dioctadecylpyridin-1-ium?
The InChIKey is XTOHAKLNZKRCMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H92N/c1-4-7-10-13-15-17-19-21-23-25-27-29-31-33-35-38-41-47-43-45-49(44-40-37-12-9-6-3)46-48(47)42-39-36-34-32-30-28-26-24-22-20-18-16-14-11-8-5-2/h43,45-46H,4-42,44H2,1-3H3/q+1.
What are the key properties of 1-heptyl-3,4-dioctadecylpyridin-1-ium?
1-heptyl-3,4-dioctadecylpyridin-1-ium has a molecular weight of 683.27 g/mol, XLogP of 16.55, 40 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-3,4-dioctadecylpyridin-1-ium is sourced from PubChem (CID 69395112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).