2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine

C46H85NO2 — CID 58069570

IUPAC2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1OC(CCC)(CCN(C)C)OC1CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C46H85NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-45(49-46(48-44,41-8-3)42-43-47(4)5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,44-45H,6-14,19-20,25-43H2,1-5H3/b17-15-,18-16-,23-21-,24-22-
InChIKeySFPRWBHXACHNOR-MLLZQYMOSA-N
MW684.19 g/mol
LogP14.63
Rot. Bonds35

About 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine

2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine (PubChem CID 58069570) has the molecular formula C46H85NO2 and a molecular weight of 684.19 g/mol. Its IUPAC name is 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
PubChem CID58069570
Molecular FormulaC46H85NO2
Molecular Weight684.19 g/mol
Exact Mass683.66
IUPAC Name2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine
SMILESCCCCC/C=C\C/C=C\CCCCCCCCC1OC(CCC)(CCN(C)C)OC1CCCCCCCC/C=C\C/C=C\CCCCC
InChIInChI=1S/C46H85NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-45(49-46(48-44,41-8-3)42-43-47(4)5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,44-45H,6-14,19-20,25-43H2,1-5H3/b17-15-,18-16-,23-21-,24-22-
InChIKeySFPRWBHXACHNOR-MLLZQYMOSA-N
XLogP14.63
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.19
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine 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 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine (CID 58069570) is 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine is CCCCC/C=C\C/C=C\CCCCCCCCC1OC(CCC)(CCN(C)C)OC1CCCCCCCC/C=C\C/C=C\CCCCC.
What is the InChIKey of 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
The InChIKey is SFPRWBHXACHNOR-MLLZQYMOSA-N. The full InChI is InChI=1S/C46H85NO2/c1-6-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-44-45(49-46(48-44,41-8-3)42-43-47(4)5)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-7-2/h15-18,21-24,44-45H,6-14,19-20,25-43H2,1-5H3/b17-15-,18-16-,23-21-,24-22-.
What are the key properties of 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine?
2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine has a molecular weight of 684.19 g/mol, XLogP of 14.63, 35 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,5-bis[(9Z,12Z)-octadeca-9,12-dienyl]-2-propyl-1,3-dioxolan-2-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 58069570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).