(2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one

C31H51N3O — CID 143766999

IUPAC(2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one
SMILESC=C(/C=C(\N=C\C)C(/CC=CCCC)=C(/C=C(\C)C(=O)N1CCN(C)CC1)CC(C)C)CC(C)C
InChIInChI=1S/C31H51N3O/c1-10-12-13-14-15-29(30(32-11-2)22-26(7)20-24(3)4)28(21-25(5)6)23-27(8)31(35)34-18-16-33(9)17-19-34/h11,13-14,22-25H,7,10,12,15-21H2,1-6,8-9H3/b14-13?,27-23+,29-28+,30-22-,32-11+
InChIKeyNKFCZSHSPQLJSQ-JLKNMDKHSA-N
MW481.77 g/mol
LogP7.37
Rot. Bonds13

About (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one

(2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one (PubChem CID 143766999) has the molecular formula C31H51N3O and a molecular weight of 481.77 g/mol. Its IUPAC name is (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one
PubChem CID143766999
Molecular FormulaC31H51N3O
Molecular Weight481.77 g/mol
Exact Mass481.40
IUPAC Name(2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one
SMILESC=C(/C=C(\N=C\C)C(/CC=CCCC)=C(/C=C(\C)C(=O)N1CCN(C)CC1)CC(C)C)CC(C)C
InChIInChI=1S/C31H51N3O/c1-10-12-13-14-15-29(30(32-11-2)22-26(7)20-24(3)4)28(21-25(5)6)23-27(8)31(35)34-18-16-33(9)17-19-34/h11,13-14,22-25H,7,10,12,15-21H2,1-6,8-9H3/b14-13?,27-23+,29-28+,30-22-,32-11+
InChIKeyNKFCZSHSPQLJSQ-JLKNMDKHSA-N
XLogP7.37
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.77
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one?
The IUPAC name of (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one (CID 143766999) is (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one is C=C(/C=C(\N=C\C)C(/CC=CCCC)=C(/C=C(\C)C(=O)N1CCN(C)CC1)CC(C)C)CC(C)C.
What is the InChIKey of (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one?
The InChIKey is NKFCZSHSPQLJSQ-JLKNMDKHSA-N. The full InChI is InChI=1S/C31H51N3O/c1-10-12-13-14-15-29(30(32-11-2)22-26(7)20-24(3)4)28(21-25(5)6)23-27(8)31(35)34-18-16-33(9)17-19-34/h11,13-14,22-25H,7,10,12,15-21H2,1-6,8-9H3/b14-13?,27-23+,29-28+,30-22-,32-11+.
What are the key properties of (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one?
(2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one has a molecular weight of 481.77 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6Z)-6-(ethylideneamino)-5-hex-2-enyl-2,10-dimethyl-8-methylidene-1-(4-methylpiperazin-1-yl)-4-(2-methylpropyl)undeca-2,4,6-trien-1-one is sourced from PubChem (CID 143766999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).