(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide

C46H89N3O2 — CID 170098661

IUPAC(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCCCCCC)C(CC)CCCC
InChIInChI=1S/C46H89N3O2/c1-7-11-14-16-18-20-22-24-25-26-27-29-31-33-35-39-44(50)49(42-37-41-48(5)6)45(43(10-4)38-13-9-3)46(51)47-40-36-34-32-30-28-23-21-19-17-15-12-8-2/h18,20,24-25,43,45H,7-17,19,21-23,26-42H2,1-6H3,(H,47,51)/b20-18-,25-24-
InChIKeySETVGOPQEIMLFX-CEKXRAPESA-N
MW716.24 g/mol
LogP12.98
Rot. Bonds38

About (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide

(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide (PubChem CID 170098661) has the molecular formula C46H89N3O2 and a molecular weight of 716.24 g/mol. Its IUPAC name is (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide.

Molecular Properties

Compound Name(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide
PubChem CID170098661
Molecular FormulaC46H89N3O2
Molecular Weight716.24 g/mol
Exact Mass715.70
IUPAC Name(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCCCCCC)C(CC)CCCC
InChIInChI=1S/C46H89N3O2/c1-7-11-14-16-18-20-22-24-25-26-27-29-31-33-35-39-44(50)49(42-37-41-48(5)6)45(43(10-4)38-13-9-3)46(51)47-40-36-34-32-30-28-23-21-19-17-15-12-8-2/h18,20,24-25,43,45H,7-17,19,21-23,26-42H2,1-6H3,(H,47,51)/b20-18-,25-24-
InChIKeySETVGOPQEIMLFX-CEKXRAPESA-N
XLogP12.98
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds38
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.24
LogP ≤ 512.98
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 (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide?
The IUPAC name of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide (CID 170098661) is (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide.
What is the SMILES notation for (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide?
The canonical SMILES for (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide is CCCCC/C=C\C/C=C\CCCCCCCC(=O)N(CCCN(C)C)C(C(=O)NCCCCCCCCCCCCCC)C(CC)CCCC.
What is the InChIKey of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide?
The InChIKey is SETVGOPQEIMLFX-CEKXRAPESA-N. The full InChI is InChI=1S/C46H89N3O2/c1-7-11-14-16-18-20-22-24-25-26-27-29-31-33-35-39-44(50)49(42-37-41-48(5)6)45(43(10-4)38-13-9-3)46(51)47-40-36-34-32-30-28-23-21-19-17-15-12-8-2/h18,20,24-25,43,45H,7-17,19,21-23,26-42H2,1-6H3,(H,47,51)/b20-18-,25-24-.
What are the key properties of (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide?
(9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide has a molecular weight of 716.24 g/mol, XLogP of 12.98, 38 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,12Z)-N-[3-(dimethylamino)propyl]-N-[3-ethyl-1-oxo-1-(tetradecylamino)heptan-2-yl]octadeca-9,12-dienamide is sourced from PubChem (CID 170098661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).