1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine

C18H31N2+ — CID 175272428

IUPAC1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine
SMILESCCCCCCC[N+]1(Nc2ccccc2C)CCCC1
InChIInChI=1S/C18H31N2/c1-3-4-5-6-9-14-20(15-10-11-16-20)19-18-13-8-7-12-17(18)2/h7-8,12-13,19H,3-6,9-11,14-16H2,1-2H3/q+1
InChIKeyZJJYSUXFMAEXLK-UHFFFAOYSA-N
MW275.46 g/mol
LogP4.90
Rot. Bonds8

About 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine

1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine (PubChem CID 175272428) has the molecular formula C18H31N2+ and a molecular weight of 275.46 g/mol. Its IUPAC name is 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine.

Molecular Properties

Compound Name1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine
PubChem CID175272428
Molecular FormulaC18H31N2+
Molecular Weight275.46 g/mol
Exact Mass275.25
IUPAC Name1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine
SMILESCCCCCCC[N+]1(Nc2ccccc2C)CCCC1
InChIInChI=1S/C18H31N2/c1-3-4-5-6-9-14-20(15-10-11-16-20)19-18-13-8-7-12-17(18)2/h7-8,12-13,19H,3-6,9-11,14-16H2,1-2H3/q+1
InChIKeyZJJYSUXFMAEXLK-UHFFFAOYSA-N
XLogP4.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.46
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine 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-octadecyl-1-phenylpyrrolidin-1-ium
CID 69396150
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
hexane;1,2,3-trimethylbenzene
CID 159405289
N'-(2-methylphenyl)heptanehydrazide
CID 11955771
1-heptadecyl-1-octadecylpyrrolidin-1-ium
CID 69389776
1-nonadecyl-1-octadecylpyrrolidin-1-ium
CID 69388372
1-dodecyl-1-pentylpyrrolidin-1-ium
CID 69392906
1-hexadecyl-1-pentadecylpyrrolidin-1-ium
CID 69388333
1-octadecyl-1-[4-(1-octadecylpyrrolidin-1-ium-1-yl)butyl]pyrrolidin-1-ium
CID 122216104
1,1-di(nonadecyl)pyrrolidin-1-ium
CID 69397839
1-heptyl-1-undecylpyrrolidin-1-ium
CID 69393872
N-(2-methylphenyl)-3-oxododecanamide
CID 25129600

Frequently Asked Questions

What is the IUPAC name of 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine?
The IUPAC name of 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine (CID 175272428) is 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine.
What is the SMILES notation for 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine?
The canonical SMILES for 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine is CCCCCCC[N+]1(Nc2ccccc2C)CCCC1.
What is the InChIKey of 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine?
The InChIKey is ZJJYSUXFMAEXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N2/c1-3-4-5-6-9-14-20(15-10-11-16-20)19-18-13-8-7-12-17(18)2/h7-8,12-13,19H,3-6,9-11,14-16H2,1-2H3/q+1.
What are the key properties of 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine?
1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine has a molecular weight of 275.46 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-N-(2-methylphenyl)pyrrolidin-1-ium-1-amine is sourced from PubChem (CID 175272428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).