1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine

C52H101N3 — CID 90969983

IUPAC1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN(C)CCC(C)(C)NC(CC)CC
InChIInChI=1S/C52H101N3/c1-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-2)49-55(8)48-47-54(7)46-45-52(5,6)53-51(11-3)12-4/h19-22,25-28,50-51,53H,9-18,23-24,29-49H2,1-8H3
InChIKeyOKKXWBJHYRILPW-UHFFFAOYSA-N
MW768.40 g/mol
LogP15.82
Rot. Bonds42

About 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine

1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine (PubChem CID 90969983) has the molecular formula C52H101N3 and a molecular weight of 768.40 g/mol. Its IUPAC name is 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine.

Molecular Properties

Compound Name1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine
PubChem CID90969983
Molecular FormulaC52H101N3
Molecular Weight768.40 g/mol
Exact Mass767.80
IUPAC Name1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine
SMILESCCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN(C)CCC(C)(C)NC(CC)CC
InChIInChI=1S/C52H101N3/c1-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-2)49-55(8)48-47-54(7)46-45-52(5,6)53-51(11-3)12-4/h19-22,25-28,50-51,53H,9-18,23-24,29-49H2,1-8H3
InChIKeyOKKXWBJHYRILPW-UHFFFAOYSA-N
XLogP15.82
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.40
LogP ≤ 515.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine?
The IUPAC name of 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine (CID 90969983) is 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine.
What is the SMILES notation for 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine?
The canonical SMILES for 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine is CCCCCC=CCC=CCCCCCCCCC(CCCCCCCCC=CCC=CCCCCC)CN(C)CCN(C)CCC(C)(C)NC(CC)CC.
What is the InChIKey of 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine?
The InChIKey is OKKXWBJHYRILPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H101N3/c1-9-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-43-50(44-42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-10-2)49-55(8)48-47-54(7)46-45-52(5,6)53-51(11-3)12-4/h19-22,25-28,50-51,53H,9-18,23-24,29-49H2,1-8H3.
What are the key properties of 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine?
1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine has a molecular weight of 768.40 g/mol, XLogP of 15.82, 42 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-dimethyl-1-N-[2-[methyl(2-octadeca-9,12-dienylicosa-11,14-dienyl)amino]ethyl]-3-N-pentan-3-ylbutane-1,3-diamine is sourced from PubChem (CID 90969983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).