(4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine

C30H50FN4P — CID 166944305

IUPAC(4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine
SMILESC=C(CCC(/C=C/C(F)=C\C=C\C)CCNC)C(/N=C(C)/C(P)=N/C(CCC)CCC)=C(C)\N=C\C
InChIInChI=1S/C30H50FN4P/c1-9-13-16-27(31)20-19-26(21-22-32-8)18-17-23(5)29(24(6)33-12-4)34-25(7)30(36)35-28(14-10-2)15-11-3/h9,12-13,16,19-20,26,28,32H,5,10-11,14-15,17-18,21-22,36H2,1-4,6-8H3/b13-9+,20-19+,27-16+,29-24+,33-12+,34-25+,35-30-
InChIKeyUHWBEONFGUZQTI-FMCREATGSA-N
MW516.73 g/mol
LogP8.56
Rot. Bonds18

About (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine

(4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine (PubChem CID 166944305) has the molecular formula C30H50FN4P and a molecular weight of 516.73 g/mol. Its IUPAC name is (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine.

Molecular Properties

Compound Name(4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine
PubChem CID166944305
Molecular FormulaC30H50FN4P
Molecular Weight516.73 g/mol
Exact Mass516.38
IUPAC Name(4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine
SMILESC=C(CCC(/C=C/C(F)=C\C=C\C)CCNC)C(/N=C(C)/C(P)=N/C(CCC)CCC)=C(C)\N=C\C
InChIInChI=1S/C30H50FN4P/c1-9-13-16-27(31)20-19-26(21-22-32-8)18-17-23(5)29(24(6)33-12-4)34-25(7)30(36)35-28(14-10-2)15-11-3/h9,12-13,16,19-20,26,28,32H,5,10-11,14-15,17-18,21-22,36H2,1-4,6-8H3/b13-9+,20-19+,27-16+,29-24+,33-12+,34-25+,35-30-
InChIKeyUHWBEONFGUZQTI-FMCREATGSA-N
XLogP8.56
TPSA49.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine?
The IUPAC name of (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine (CID 166944305) is (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine.
What is the SMILES notation for (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine?
The canonical SMILES for (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine is C=C(CCC(/C=C/C(F)=C\C=C\C)CCNC)C(/N=C(C)/C(P)=N/C(CCC)CCC)=C(C)\N=C\C.
What is the InChIKey of (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine?
The InChIKey is UHWBEONFGUZQTI-FMCREATGSA-N. The full InChI is InChI=1S/C30H50FN4P/c1-9-13-16-27(31)20-19-26(21-22-32-8)18-17-23(5)29(24(6)33-12-4)34-25(7)30(36)35-28(14-10-2)15-11-3/h9,12-13,16,19-20,26,28,32H,5,10-11,14-15,17-18,21-22,36H2,1-4,6-8H3/b13-9+,20-19+,27-16+,29-24+,33-12+,34-25+,35-30-.
What are the key properties of (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine?
(4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine has a molecular weight of 516.73 g/mol, XLogP of 8.56, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8E)-3-[(E)-5-(ethylideneamino)-4-[(1-heptan-4-ylimino-1-phosphanylpropan-2-ylidene)amino]-3-methylidenehex-4-enyl]-6-fluoro-N-methyldeca-4,6,8-trien-1-amine is sourced from PubChem (CID 166944305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).