[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane

C33H49N3O2 — CID 143818912

IUPAC[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane
SMILESC=C/C(C#N)=C(Nc1ccc(C)c(/C=C\C)c1C)\C(=C/C)\C=C\CCCOC(=O)N(CCC)CCC.CC
InChIInChI=1S/C31H43N3O2.C2H6/c1-8-16-28-24(6)18-19-29(25(28)7)33-30(27(12-5)23-32)26(11-4)17-14-13-15-22-36-31(35)34(20-9-2)21-10-3;1-2/h8,11-12,14,16-19,33H,5,9-10,13,15,20-22H2,1-4,6-7H3;1-2H3/b16-8-,17-14+,26-11-,30-27-;
InChIKeyNKKNAYLPOXREPA-SIWJJADASA-N
MW519.77 g/mol
LogP9.28
Rot. Bonds14

About [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane

[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane (PubChem CID 143818912) has the molecular formula C33H49N3O2 and a molecular weight of 519.77 g/mol. Its IUPAC name is [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane.

Molecular Properties

Compound Name[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane
PubChem CID143818912
Molecular FormulaC33H49N3O2
Molecular Weight519.77 g/mol
Exact Mass519.38
IUPAC Name[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane
SMILESC=C/C(C#N)=C(Nc1ccc(C)c(/C=C\C)c1C)\C(=C/C)\C=C\CCCOC(=O)N(CCC)CCC.CC
InChIInChI=1S/C31H43N3O2.C2H6/c1-8-16-28-24(6)18-19-29(25(28)7)33-30(27(12-5)23-32)26(11-4)17-14-13-15-22-36-31(35)34(20-9-2)21-10-3;1-2/h8,11-12,14,16-19,33H,5,9-10,13,15,20-22H2,1-4,6-7H3;1-2H3/b16-8-,17-14+,26-11-,30-27-;
InChIKeyNKKNAYLPOXREPA-SIWJJADASA-N
XLogP9.28
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.77
LogP ≤ 59.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane?
The IUPAC name of [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane (CID 143818912) is [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane.
What is the SMILES notation for [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane?
The canonical SMILES for [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane is C=C/C(C#N)=C(Nc1ccc(C)c(/C=C\C)c1C)\C(=C/C)\C=C\CCCOC(=O)N(CCC)CCC.CC.
What is the InChIKey of [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane?
The InChIKey is NKKNAYLPOXREPA-SIWJJADASA-N. The full InChI is InChI=1S/C31H43N3O2.C2H6/c1-8-16-28-24(6)18-19-29(25(28)7)33-30(27(12-5)23-32)26(11-4)17-14-13-15-22-36-31(35)34(20-9-2)21-10-3;1-2/h8,11-12,14,16-19,33H,5,9-10,13,15,20-22H2,1-4,6-7H3;1-2H3/b16-8-,17-14+,26-11-,30-27-;.
What are the key properties of [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane?
[(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane has a molecular weight of 519.77 g/mol, XLogP of 9.28, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E,6Z,7Z)-8-cyano-7-[2,4-dimethyl-3-[(Z)-prop-1-enyl]anilino]-6-ethylidenedeca-4,7,9-trienyl] N,N-dipropylcarbamate;ethane is sourced from PubChem (CID 143818912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).