(10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine

C44H84N2O — CID 87698233

IUPAC(10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCC(COCC(CCCCCC/C=C\C/C=C\CCCCC)C(C)N(C)C)C(C)N(C)C
InChIInChI=1S/C44H84N2O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41(3)45(5)6)39-47-40-44(42(4)46(7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h17-20,23-26,41-44H,9-16,21-22,27-40H2,1-8H3/b19-17-,20-18-,25-23-,26-24-
InChIKeyQGZXKHBXLMAKMJ-XHFJISOBSA-N
MW657.17 g/mol
LogP12.98
Rot. Bonds34

About (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine

(10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine (PubChem CID 87698233) has the molecular formula C44H84N2O and a molecular weight of 657.17 g/mol. Its IUPAC name is (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine.

Molecular Properties

Compound Name(10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine
PubChem CID87698233
Molecular FormulaC44H84N2O
Molecular Weight657.17 g/mol
Exact Mass656.66
IUPAC Name(10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine
SMILESCCCCC/C=C\C/C=C\CCCCCCC(COCC(CCCCCC/C=C\C/C=C\CCCCC)C(C)N(C)C)C(C)N(C)C
InChIInChI=1S/C44H84N2O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41(3)45(5)6)39-47-40-44(42(4)46(7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h17-20,23-26,41-44H,9-16,21-22,27-40H2,1-8H3/b19-17-,20-18-,25-23-,26-24-
InChIKeyQGZXKHBXLMAKMJ-XHFJISOBSA-N
XLogP12.98
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds34
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.17
LogP ≤ 512.98
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 (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine?
The IUPAC name of (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine (CID 87698233) is (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine.
What is the SMILES notation for (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine?
The canonical SMILES for (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine is CCCCC/C=C\C/C=C\CCCCCCC(COCC(CCCCCC/C=C\C/C=C\CCCCC)C(C)N(C)C)C(C)N(C)C.
What is the InChIKey of (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine?
The InChIKey is QGZXKHBXLMAKMJ-XHFJISOBSA-N. The full InChI is InChI=1S/C44H84N2O/c1-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-43(41(3)45(5)6)39-47-40-44(42(4)46(7)8)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-2/h17-20,23-26,41-44H,9-16,21-22,27-40H2,1-8H3/b19-17-,20-18-,25-23-,26-24-.
What are the key properties of (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine?
(10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine has a molecular weight of 657.17 g/mol, XLogP of 12.98, 34 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z,13Z)-3-[[(9Z,12Z)-2-[1-(dimethylamino)ethyl]octadeca-9,12-dienoxy]methyl]-N,N-dimethylnonadeca-10,13-dien-2-amine is sourced from PubChem (CID 87698233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).