(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine

C21H27F3N4 — CID 170073122

IUPAC(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine
SMILESC=C/C=C(\C=C\CN/C(=C\N=C)C(F)(F)F)C/C=C\C(NCC)=C(/C=C)N=C
InChIInChI=1S/C21H27F3N4/c1-6-11-17(12-9-14-19(27-8-3)18(7-2)26-5)13-10-15-28-20(16-25-4)21(22,23)24/h6-7,9-11,13-14,16,27-28H,1-2,4-5,8,12,15H2,3H3/b13-10+,14-9-,17-11-,19-18-,20-16-
InChIKeyVBIXFRNJAGOQAT-NTASJNRRSA-N
MW392.47 g/mol
LogP5.00
Rot. Bonds13

About (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine

(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine (PubChem CID 170073122) has the molecular formula C21H27F3N4 and a molecular weight of 392.47 g/mol. Its IUPAC name is (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine.

Molecular Properties

Compound Name(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine
PubChem CID170073122
Molecular FormulaC21H27F3N4
Molecular Weight392.47 g/mol
Exact Mass392.22
IUPAC Name(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine
SMILESC=C/C=C(\C=C\CN/C(=C\N=C)C(F)(F)F)C/C=C\C(NCC)=C(/C=C)N=C
InChIInChI=1S/C21H27F3N4/c1-6-11-17(12-9-14-19(27-8-3)18(7-2)26-5)13-10-15-28-20(16-25-4)21(22,23)24/h6-7,9-11,13-14,16,27-28H,1-2,4-5,8,12,15H2,3H3/b13-10+,14-9-,17-11-,19-18-,20-16-
InChIKeyVBIXFRNJAGOQAT-NTASJNRRSA-N
XLogP5.00
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.47
LogP ≤ 55.00
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 (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine?
The IUPAC name of (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine (CID 170073122) is (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine.
What is the SMILES notation for (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine?
The canonical SMILES for (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine is C=C/C=C(\C=C\CN/C(=C\N=C)C(F)(F)F)C/C=C\C(NCC)=C(/C=C)N=C.
What is the InChIKey of (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine?
The InChIKey is VBIXFRNJAGOQAT-NTASJNRRSA-N. The full InChI is InChI=1S/C21H27F3N4/c1-6-11-17(12-9-14-19(27-8-3)18(7-2)26-5)13-10-15-28-20(16-25-4)21(22,23)24/h6-7,9-11,13-14,16,27-28H,1-2,4-5,8,12,15H2,3H3/b13-10+,14-9-,17-11-,19-18-,20-16-.
What are the key properties of (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine?
(2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine has a molecular weight of 392.47 g/mol, XLogP of 5.00, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6Z,8Z)-8-N-ethyl-9-(methylideneamino)-4-prop-2-enylidene-1-N-[(Z)-3,3,3-trifluoro-1-(methylideneamino)prop-1-en-2-yl]undeca-2,6,8,10-tetraene-1,8-diamine is sourced from PubChem (CID 170073122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).