(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine

C25H40F2N4 — CID 166876816

IUPAC(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine
SMILESC=C/C=C(/CCC(=C/N)/C(=C\CCC)C(=C)C)C(/C(=C/C=N/C)NCC(F)F)N(C)C
InChIInChI=1S/C25H40F2N4/c1-8-10-12-22(19(3)4)21(17-28)14-13-20(11-9-2)25(31(6)7)23(15-16-29-5)30-18-24(26)27/h9,11-12,15-17,24-25,30H,2-3,8,10,13-14,18,28H2,1,4-7H3/b20-11-,21-17-,22-12-,23-15-,29-16+
InChIKeyIVZMQVNWKCXHIY-QOOCGICPSA-N
MW434.62 g/mol
LogP5.39
Rot. Bonds15

About (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine

(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine (PubChem CID 166876816) has the molecular formula C25H40F2N4 and a molecular weight of 434.62 g/mol. Its IUPAC name is (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine.

Molecular Properties

Compound Name(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine
PubChem CID166876816
Molecular FormulaC25H40F2N4
Molecular Weight434.62 g/mol
Exact Mass434.32
IUPAC Name(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine
SMILESC=C/C=C(/CCC(=C/N)/C(=C\CCC)C(=C)C)C(/C(=C/C=N/C)NCC(F)F)N(C)C
InChIInChI=1S/C25H40F2N4/c1-8-10-12-22(19(3)4)21(17-28)14-13-20(11-9-2)25(31(6)7)23(15-16-29-5)30-18-24(26)27/h9,11-12,15-17,24-25,30H,2-3,8,10,13-14,18,28H2,1,4-7H3/b20-11-,21-17-,22-12-,23-15-,29-16+
InChIKeyIVZMQVNWKCXHIY-QOOCGICPSA-N
XLogP5.39
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.62
LogP ≤ 55.39
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'}

Analyze (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine?
The IUPAC name of (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine (CID 166876816) is (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine.
What is the SMILES notation for (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine?
The canonical SMILES for (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine is C=C/C=C(/CCC(=C/N)/C(=C\CCC)C(=C)C)C(/C(=C/C=N/C)NCC(F)F)N(C)C.
What is the InChIKey of (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine?
The InChIKey is IVZMQVNWKCXHIY-QOOCGICPSA-N. The full InChI is InChI=1S/C25H40F2N4/c1-8-10-12-22(19(3)4)21(17-28)14-13-20(11-9-2)25(31(6)7)23(15-16-29-5)30-18-24(26)27/h9,11-12,15-17,24-25,30H,2-3,8,10,13-14,18,28H2,1,4-7H3/b20-11-,21-17-,22-12-,23-15-,29-16+.
What are the key properties of (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine?
(1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine has a molecular weight of 434.62 g/mol, XLogP of 5.39, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,5Z,7Z)-7-N-(2,2-difluoroethyl)-6-N,6-N-dimethyl-2-[(3Z)-2-methylhepta-1,3-dien-3-yl]-9-methylimino-5-prop-2-enylidenenona-1,7-diene-1,6,7-triamine is sourced from PubChem (CID 166876816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).