N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine

C34H70N2 — CID 166471510

IUPACN-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine
SMILESCCCCCCCCCCC(CCCCCCCC)CCCCCCN(CCCCC)N1CCCC1
InChIInChI=1S/C34H70N2/c1-4-7-10-12-14-15-17-21-28-34(27-20-16-13-11-8-5-2)29-22-18-19-24-31-35(30-23-9-6-3)36-32-25-26-33-36/h34H,4-33H2,1-3H3
InChIKeyPAHNBTDSQYVEFH-UHFFFAOYSA-N
MW506.95 g/mol
LogP11.34
Rot. Bonds28

About N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine

N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine (PubChem CID 166471510) has the molecular formula C34H70N2 and a molecular weight of 506.95 g/mol. Its IUPAC name is N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine.

Molecular Properties

Compound NameN-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine
PubChem CID166471510
Molecular FormulaC34H70N2
Molecular Weight506.95 g/mol
Exact Mass506.55
IUPAC NameN-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine
SMILESCCCCCCCCCCC(CCCCCCCC)CCCCCCN(CCCCC)N1CCCC1
InChIInChI=1S/C34H70N2/c1-4-7-10-12-14-15-17-21-28-34(27-20-16-13-11-8-5-2)29-22-18-19-24-31-35(30-23-9-6-3)36-32-25-26-33-36/h34H,4-33H2,1-3H3
InChIKeyPAHNBTDSQYVEFH-UHFFFAOYSA-N
XLogP11.34
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine?
The IUPAC name of N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine (CID 166471510) is N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine.
What is the SMILES notation for N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine?
The canonical SMILES for N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine is CCCCCCCCCCC(CCCCCCCC)CCCCCCN(CCCCC)N1CCCC1.
What is the InChIKey of N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine?
The InChIKey is PAHNBTDSQYVEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2/c1-4-7-10-12-14-15-17-21-28-34(27-20-16-13-11-8-5-2)29-22-18-19-24-31-35(30-23-9-6-3)36-32-25-26-33-36/h34H,4-33H2,1-3H3.
What are the key properties of N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine?
N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine has a molecular weight of 506.95 g/mol, XLogP of 11.34, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine is sourced from PubChem (CID 166471510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).