(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine

C19H27FN2 — CID 137465240

IUPAC(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
SMILESC=C/C(=C\C(=C)F)CNC(=C)C/C(C)=C/C=C(C)/C(C)=N/C
InChIInChI=1S/C19H27FN2/c1-8-19(12-16(4)20)13-22-17(5)11-14(2)9-10-15(3)18(6)21-7/h8-10,12,22H,1,4-5,11,13H2,2-3,6-7H3/b14-9+,15-10+,19-12+,21-18+
InChIKeyVBYCOJSOFKRIDX-RWBBIDGYSA-N
MW302.44 g/mol
LogP5.06
Rot. Bonds9

About (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine

(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine (PubChem CID 137465240) has the molecular formula C19H27FN2 and a molecular weight of 302.44 g/mol. Its IUPAC name is (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
PubChem CID137465240
Molecular FormulaC19H27FN2
Molecular Weight302.44 g/mol
Exact Mass302.22
IUPAC Name(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine
SMILESC=C/C(=C\C(=C)F)CNC(=C)C/C(C)=C/C=C(C)/C(C)=N/C
InChIInChI=1S/C19H27FN2/c1-8-19(12-16(4)20)13-22-17(5)11-14(2)9-10-15(3)18(6)21-7/h8-10,12,22H,1,4-5,11,13H2,2-3,6-7H3/b14-9+,15-10+,19-12+,21-18+
InChIKeyVBYCOJSOFKRIDX-RWBBIDGYSA-N
XLogP5.06
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.44
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine?
The IUPAC name of (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine (CID 137465240) is (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine.
What is the SMILES notation for (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine?
The canonical SMILES for (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine is C=C/C(=C\C(=C)F)CNC(=C)C/C(C)=C/C=C(C)/C(C)=N/C.
What is the InChIKey of (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine?
The InChIKey is VBYCOJSOFKRIDX-RWBBIDGYSA-N. The full InChI is InChI=1S/C19H27FN2/c1-8-19(12-16(4)20)13-22-17(5)11-14(2)9-10-15(3)18(6)21-7/h8-10,12,22H,1,4-5,11,13H2,2-3,6-7H3/b14-9+,15-10+,19-12+,21-18+.
What are the key properties of (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine?
(4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine has a molecular weight of 302.44 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E)-N-[(2E)-2-ethenyl-4-fluoropenta-2,4-dienyl]-4,7-dimethyl-8-methyliminonona-1,4,6-trien-2-amine is sourced from PubChem (CID 137465240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).