3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine

C52H104N2O — CID 73049493

IUPAC3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCC(CCN(C(C)C)C(C)C)OC(CCCCCCCC=CCCCCCCCC)CCN(C(C)C)C(C)C
InChIInChI=1S/C52H104N2O/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(43-45-53(47(3)4)48(5)6)55-52(44-46-54(49(7)8)50(9)10)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h25-28,47-52H,11-24,29-46H2,1-10H3
InChIKeyIWMIPVXOHCUXTG-UHFFFAOYSA-N
MW773.42 g/mol
LogP16.83
Rot. Bonds42

About 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine

3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine (PubChem CID 73049493) has the molecular formula C52H104N2O and a molecular weight of 773.42 g/mol. Its IUPAC name is 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine.

Molecular Properties

Compound Name3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine
PubChem CID73049493
Molecular FormulaC52H104N2O
Molecular Weight773.42 g/mol
Exact Mass772.81
IUPAC Name3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine
SMILESCCCCCCCCC=CCCCCCCCC(CCN(C(C)C)C(C)C)OC(CCCCCCCC=CCCCCCCCC)CCN(C(C)C)C(C)C
InChIInChI=1S/C52H104N2O/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(43-45-53(47(3)4)48(5)6)55-52(44-46-54(49(7)8)50(9)10)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h25-28,47-52H,11-24,29-46H2,1-10H3
InChIKeyIWMIPVXOHCUXTG-UHFFFAOYSA-N
XLogP16.83
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.42
LogP ≤ 516.83
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine?
The IUPAC name of 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine (CID 73049493) is 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine.
What is the SMILES notation for 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine?
The canonical SMILES for 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine is CCCCCCCCC=CCCCCCCCC(CCN(C(C)C)C(C)C)OC(CCCCCCCC=CCCCCCCCC)CCN(C(C)C)C(C)C.
What is the InChIKey of 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine?
The InChIKey is IWMIPVXOHCUXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H104N2O/c1-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-51(43-45-53(47(3)4)48(5)6)55-52(44-46-54(49(7)8)50(9)10)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-2/h25-28,47-52H,11-24,29-46H2,1-10H3.
What are the key properties of 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine?
3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine has a molecular weight of 773.42 g/mol, XLogP of 16.83, 42 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[di(propan-2-yl)amino]icos-11-en-3-yloxy]-N,N-di(propan-2-yl)icos-11-en-1-amine is sourced from PubChem (CID 73049493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).