nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene

C46H96N2 — CID 166471509

IUPACnonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene
SMILESC=CC.CCCCCCCCC.CCCCCCCCCCC(CCCCCCCC)CCCCCCN(CCCCC)N1CCCC1
InChIInChI=1S/C34H70N2.C9H20.C3H6/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;1-3-5-7-9-8-6-4-2;1-3-2/h34H,4-33H2,1-3H3;3-9H2,1-2H3;3H,1H2,2H3
InChIKeyDAEMQNSXDDEERR-UHFFFAOYSA-N
MW677.29 g/mol
LogP16.29
Rot. Bonds34

About nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene

nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene (PubChem CID 166471509) has the molecular formula C46H96N2 and a molecular weight of 677.29 g/mol. Its IUPAC name is nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene.

Molecular Properties

Compound Namenonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene
PubChem CID166471509
Molecular FormulaC46H96N2
Molecular Weight677.29 g/mol
Exact Mass676.76
IUPAC Namenonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene
SMILESC=CC.CCCCCCCCC.CCCCCCCCCCC(CCCCCCCC)CCCCCCN(CCCCC)N1CCCC1
InChIInChI=1S/C34H70N2.C9H20.C3H6/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;1-3-5-7-9-8-6-4-2;1-3-2/h34H,4-33H2,1-3H3;3-9H2,1-2H3;3H,1H2,2H3
InChIKeyDAEMQNSXDDEERR-UHFFFAOYSA-N
XLogP16.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds34
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.29
LogP ≤ 516.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene?
The IUPAC name of nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene (CID 166471509) is nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene.
What is the SMILES notation for nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene?
The canonical SMILES for nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene is C=CC.CCCCCCCCC.CCCCCCCCCCC(CCCCCCCC)CCCCCCN(CCCCC)N1CCCC1.
What is the InChIKey of nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene?
The InChIKey is DAEMQNSXDDEERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70N2.C9H20.C3H6/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;1-3-5-7-9-8-6-4-2;1-3-2/h34H,4-33H2,1-3H3;3-9H2,1-2H3;3H,1H2,2H3.
What are the key properties of nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene?
nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene has a molecular weight of 677.29 g/mol, XLogP of 16.29, 34 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonane;N-(7-octylheptadecyl)-N-pentylpyrrolidin-1-amine;prop-1-ene is sourced from PubChem (CID 166471509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).