1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine

C60H105N4+3 — CID 155605895

IUPAC1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine
SMILESCCCCCCCCCCCCCC[n+]1cccc(CN(Cc2ccc[n+](CCCCCCCCCCCCCC)c2)Cc2ccc[n+](CCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C60H105N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-46-61-49-40-43-58(52-61)55-64(56-59-44-41-50-62(53-59)47-38-35-32-29-26-23-20-17-14-11-8-5-2)57-60-45-42-51-63(54-60)48-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-45,49-54H,4-39,46-48,55-57H2,1-3H3/q+3
InChIKeyVZLCCGDDDBAGDS-UHFFFAOYSA-N
MW882.53 g/mol
LogP16.85
Rot. Bonds45

About 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine

1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine (PubChem CID 155605895) has the molecular formula C60H105N4+3 and a molecular weight of 882.53 g/mol. Its IUPAC name is 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine
PubChem CID155605895
Molecular FormulaC60H105N4+3
Molecular Weight882.53 g/mol
Exact Mass881.83
IUPAC Name1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine
SMILESCCCCCCCCCCCCCC[n+]1cccc(CN(Cc2ccc[n+](CCCCCCCCCCCCCC)c2)Cc2ccc[n+](CCCCCCCCCCCCCC)c2)c1
InChIInChI=1S/C60H105N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-46-61-49-40-43-58(52-61)55-64(56-59-44-41-50-62(53-59)47-38-35-32-29-26-23-20-17-14-11-8-5-2)57-60-45-42-51-63(54-60)48-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-45,49-54H,4-39,46-48,55-57H2,1-3H3/q+3
InChIKeyVZLCCGDDDBAGDS-UHFFFAOYSA-N
XLogP16.85
TPSA14.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds45
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500882.53
LogP ≤ 516.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine with MolForge

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Related Compounds

3-octyl-1-undecylpyridin-1-ium
CID 69390098
1-dodecyl-3-heptadecylpyridin-1-ium
CID 69396835
3-butyl-1-heptadecylpyridin-1-ium
CID 69395997
3-decyl-1-nonylpyridin-1-ium
CID 69391901
1-decyl-3-tetradecylpyridin-1-ium
CID 69387489
3-butyl-1-hexadecylpyridin-1-ium
CID 69391952
3-hexadecyl-1-octadecylpyridin-1-ium
CID 69395043
1-hexyl-3-nonadecylpyridin-1-ium
CID 69397538
3-nonadecyl-1-tridecylpyridin-1-ium
CID 69393724
1-hexyl-3-tridecylpyridin-1-ium
CID 69392131
1-nonadecyl-3-octylpyridin-1-ium
CID 69390200
3-butyl-1-heptylpyridin-1-ium
CID 69397498

Frequently Asked Questions

What is the IUPAC name of 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine?
The IUPAC name of 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine (CID 155605895) is 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine?
The canonical SMILES for 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine is CCCCCCCCCCCCCC[n+]1cccc(CN(Cc2ccc[n+](CCCCCCCCCCCCCC)c2)Cc2ccc[n+](CCCCCCCCCCCCCC)c2)c1.
What is the InChIKey of 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine?
The InChIKey is VZLCCGDDDBAGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H105N4/c1-4-7-10-13-16-19-22-25-28-31-34-37-46-61-49-40-43-58(52-61)55-64(56-59-44-41-50-62(53-59)47-38-35-32-29-26-23-20-17-14-11-8-5-2)57-60-45-42-51-63(54-60)48-39-36-33-30-27-24-21-18-15-12-9-6-3/h40-45,49-54H,4-39,46-48,55-57H2,1-3H3/q+3.
What are the key properties of 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine?
1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine has a molecular weight of 882.53 g/mol, XLogP of 16.85, 45 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tetradecylpyridin-1-ium-3-yl)-N,N-bis[(1-tetradecylpyridin-1-ium-3-yl)methyl]methanamine is sourced from PubChem (CID 155605895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).