(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine

C29H43FN4 — CID 89367342

IUPAC(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine
SMILESC=C(/C=C\C(N)=C(/C)N(CC(C)(C)C)C(=C)N)/C(C)=C(/N=C(\C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H43FN4/c1-19(12-17-26(32)21(3)34(23(5)31)18-28(6,7)8)20(2)27(33-22(4)29(9,10)11)24-13-15-25(30)16-14-24/h12-17H,1,5,18,31-32H2,2-4,6-11H3/b17-12-,26-21-,27-20+,33-22+
InChIKeyORFOBDYQPATPGU-UHEIYNEJSA-N
MW466.69 g/mol
LogP7.14
Rot. Bonds8

About (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine

(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine (PubChem CID 89367342) has the molecular formula C29H43FN4 and a molecular weight of 466.69 g/mol. Its IUPAC name is (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine.

Molecular Properties

Compound Name(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine
PubChem CID89367342
Molecular FormulaC29H43FN4
Molecular Weight466.69 g/mol
Exact Mass466.35
IUPAC Name(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine
SMILESC=C(/C=C\C(N)=C(/C)N(CC(C)(C)C)C(=C)N)/C(C)=C(/N=C(\C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C29H43FN4/c1-19(12-17-26(32)21(3)34(23(5)31)18-28(6,7)8)20(2)27(33-22(4)29(9,10)11)24-13-15-25(30)16-14-24/h12-17H,1,5,18,31-32H2,2-4,6-11H3/b17-12-,26-21-,27-20+,33-22+
InChIKeyORFOBDYQPATPGU-UHEIYNEJSA-N
XLogP7.14
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.69
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine?
The IUPAC name of (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine (CID 89367342) is (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine.
What is the SMILES notation for (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine?
The canonical SMILES for (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine is C=C(/C=C\C(N)=C(/C)N(CC(C)(C)C)C(=C)N)/C(C)=C(/N=C(\C)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine?
The InChIKey is ORFOBDYQPATPGU-UHEIYNEJSA-N. The full InChI is InChI=1S/C29H43FN4/c1-19(12-17-26(32)21(3)34(23(5)31)18-28(6,7)8)20(2)27(33-22(4)29(9,10)11)24-13-15-25(30)16-14-24/h12-17H,1,5,18,31-32H2,2-4,6-11H3/b17-12-,26-21-,27-20+,33-22+.
What are the key properties of (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine?
(2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine has a molecular weight of 466.69 g/mol, XLogP of 7.14, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z,7E)-2-N-(1-aminoethenyl)-8-(3,3-dimethylbutan-2-ylideneamino)-2-N-(2,2-dimethylpropyl)-8-(4-fluorophenyl)-7-methyl-6-methylideneocta-2,4,7-triene-2,3-diamine is sourced from PubChem (CID 89367342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).