1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium

C27H56N+ — CID 69397271

IUPAC1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium
SMILESCC(C)CCCCCCCCCCCC[N+]1(CCCCCC(C)C)CCCC1
InChIInChI=1S/C27H56N/c1-26(2)20-14-11-9-7-5-6-8-10-12-16-22-28(24-18-19-25-28)23-17-13-15-21-27(3)4/h26-27H,5-25H2,1-4H3/q+1
InChIKeyPGLIHMADQBLKDF-UHFFFAOYSA-N
MW394.75 g/mol
LogP8.76
Rot. Bonds19

About 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium

1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium (PubChem CID 69397271) has the molecular formula C27H56N+ and a molecular weight of 394.75 g/mol. Its IUPAC name is 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium
PubChem CID69397271
Molecular FormulaC27H56N+
Molecular Weight394.75 g/mol
Exact Mass394.44
IUPAC Name1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium
SMILESCC(C)CCCCCCCCCCCC[N+]1(CCCCCC(C)C)CCCC1
InChIInChI=1S/C27H56N/c1-26(2)20-14-11-9-7-5-6-8-10-12-16-22-28(24-18-19-25-28)23-17-13-15-21-27(3)4/h26-27H,5-25H2,1-4H3/q+1
InChIKeyPGLIHMADQBLKDF-UHFFFAOYSA-N
XLogP8.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.75
LogP ≤ 58.76
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_2', 'substructure': 'N/A'}

Analyze 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-propyl-1-[6-(1-propylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 71247353
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-dodecyl-1-[6-(1-dodecylpyrrolidin-1-ium-1-yl)hexyl]pyrrolidin-1-ium
CID 102527529
1-butyl-1-heptadecylpyrrolidin-1-ium
CID 69388710
2,22-dimethyltricosane
CID 58100191
2,9-dimethyldecane;2,11-dimethyldodecane;2,8-dimethylnonane;2,7-dimethyloctane;2,10-dimethylundecane
CID 161261647
1-octadecyl-1-propylpyrrolidin-1-ium
CID 69390349
1-nonyl-1-propylpyrrolidin-1-ium fluoride
CID 171570761

Frequently Asked Questions

What is the IUPAC name of 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium?
The IUPAC name of 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium (CID 69397271) is 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium?
The canonical SMILES for 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium is CC(C)CCCCCCCCCCCC[N+]1(CCCCCC(C)C)CCCC1.
What is the InChIKey of 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium?
The InChIKey is PGLIHMADQBLKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56N/c1-26(2)20-14-11-9-7-5-6-8-10-12-16-22-28(24-18-19-25-28)23-17-13-15-21-27(3)4/h26-27H,5-25H2,1-4H3/q+1.
What are the key properties of 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium?
1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium has a molecular weight of 394.75 g/mol, XLogP of 8.76, 19 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methylheptyl)-1-(13-methyltetradecyl)pyrrolidin-1-ium is sourced from PubChem (CID 69397271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).