(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline

C43H75N3O — CID 143818835

IUPAC(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline
SMILESC.C/C=C\Nc1ccc(C)c(C)c1C.C=C(C)/C=C\C(=C/C=C/C=C/C(C#N)=C\C)OCCN(CCC)CCCC.CC.CC.CC
InChIInChI=1S/C24H36N2O.C12H17N.3C2H6.CH4/c1-6-9-18-26(17-7-2)19-20-27-24(16-15-22(4)5)14-12-10-11-13-23(8-3)21-25;1-5-8-13-12-7-6-9(2)10(3)11(12)4;3*1-2;/h8,10-16H,4,6-7,9,17-20H2,1-3,5H3;5-8,13H,1-4H3;3*1-2H3;1H4/b12-10+,13-11+,16-15-,23-8+,24-14+;8-5-;;;;
InChIKeyPPPAPAVZVWSKNX-CAALDMKISA-N
MW650.09 g/mol
LogP13.39
Rot. Bonds16

About (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline

(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline (PubChem CID 143818835) has the molecular formula C43H75N3O and a molecular weight of 650.09 g/mol. Its IUPAC name is (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline.

Molecular Properties

Compound Name(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline
PubChem CID143818835
Molecular FormulaC43H75N3O
Molecular Weight650.09 g/mol
Exact Mass649.59
IUPAC Name(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline
SMILESC.C/C=C\Nc1ccc(C)c(C)c1C.C=C(C)/C=C\C(=C/C=C/C=C/C(C#N)=C\C)OCCN(CCC)CCCC.CC.CC.CC
InChIInChI=1S/C24H36N2O.C12H17N.3C2H6.CH4/c1-6-9-18-26(17-7-2)19-20-27-24(16-15-22(4)5)14-12-10-11-13-23(8-3)21-25;1-5-8-13-12-7-6-9(2)10(3)11(12)4;3*1-2;/h8,10-16H,4,6-7,9,17-20H2,1-3,5H3;5-8,13H,1-4H3;3*1-2H3;1H4/b12-10+,13-11+,16-15-,23-8+,24-14+;8-5-;;;;
InChIKeyPPPAPAVZVWSKNX-CAALDMKISA-N
XLogP13.39
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.09
LogP ≤ 513.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline?
The IUPAC name of (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline (CID 143818835) is (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline.
What is the SMILES notation for (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline?
The canonical SMILES for (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline is C.C/C=C\Nc1ccc(C)c(C)c1C.C=C(C)/C=C\C(=C/C=C/C=C/C(C#N)=C\C)OCCN(CCC)CCCC.CC.CC.CC.
What is the InChIKey of (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline?
The InChIKey is PPPAPAVZVWSKNX-CAALDMKISA-N. The full InChI is InChI=1S/C24H36N2O.C12H17N.3C2H6.CH4/c1-6-9-18-26(17-7-2)19-20-27-24(16-15-22(4)5)14-12-10-11-13-23(8-3)21-25;1-5-8-13-12-7-6-9(2)10(3)11(12)4;3*1-2;/h8,10-16H,4,6-7,9,17-20H2,1-3,5H3;5-8,13H,1-4H3;3*1-2H3;1H4/b12-10+,13-11+,16-15-,23-8+,24-14+;8-5-;;;;.
What are the key properties of (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline?
(2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline has a molecular weight of 650.09 g/mol, XLogP of 13.39, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5E,7E,9Z)-8-[2-[butyl(propyl)amino]ethoxy]-2-ethylidene-11-methyldodeca-3,5,7,9,11-pentaenenitrile;ethane;methane;2,3,4-trimethyl-N-[(Z)-prop-1-enyl]aniline is sourced from PubChem (CID 143818835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).