(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine

C25H32FN3 — CID 89385598

IUPAC(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine
SMILESC=C/C=C\C(=C/C)CCCN/C(C/C=C\N=C\C=C)=C(\NC)c1ccc(F)cc1
InChIInChI=1S/C25H32FN3/c1-5-8-11-21(7-3)12-9-20-29-24(13-10-19-28-18-6-2)25(27-4)22-14-16-23(26)17-15-22/h5-8,10-11,14-19,27,29H,1-2,9,12-13,20H2,3-4H3/b11-8-,19-10-,21-7+,25-24-,28-18+
InChIKeyFNYHMGREZJYJNC-IVPNNQKDSA-N
MW393.55 g/mol
LogP5.93
Rot. Bonds13

About (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine

(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine (PubChem CID 89385598) has the molecular formula C25H32FN3 and a molecular weight of 393.55 g/mol. Its IUPAC name is (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine.

Molecular Properties

Compound Name(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine
PubChem CID89385598
Molecular FormulaC25H32FN3
Molecular Weight393.55 g/mol
Exact Mass393.26
IUPAC Name(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine
SMILESC=C/C=C\C(=C/C)CCCN/C(C/C=C\N=C\C=C)=C(\NC)c1ccc(F)cc1
InChIInChI=1S/C25H32FN3/c1-5-8-11-21(7-3)12-9-20-29-24(13-10-19-28-18-6-2)25(27-4)22-14-16-23(26)17-15-22/h5-8,10-11,14-19,27,29H,1-2,9,12-13,20H2,3-4H3/b11-8-,19-10-,21-7+,25-24-,28-18+
InChIKeyFNYHMGREZJYJNC-IVPNNQKDSA-N
XLogP5.93
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.55
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine?
The IUPAC name of (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine (CID 89385598) is (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine.
What is the SMILES notation for (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine?
The canonical SMILES for (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine is C=C/C=C\C(=C/C)CCCN/C(C/C=C\N=C\C=C)=C(\NC)c1ccc(F)cc1.
What is the InChIKey of (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine?
The InChIKey is FNYHMGREZJYJNC-IVPNNQKDSA-N. The full InChI is InChI=1S/C25H32FN3/c1-5-8-11-21(7-3)12-9-20-29-24(13-10-19-28-18-6-2)25(27-4)22-14-16-23(26)17-15-22/h5-8,10-11,14-19,27,29H,1-2,9,12-13,20H2,3-4H3/b11-8-,19-10-,21-7+,25-24-,28-18+.
What are the key properties of (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine?
(1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine has a molecular weight of 393.55 g/mol, XLogP of 5.93, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,4Z)-2-N-[(4Z,5Z)-4-ethylideneocta-5,7-dienyl]-1-(4-fluorophenyl)-1-N-methyl-5-(prop-2-enylideneamino)penta-1,4-diene-1,2-diamine is sourced from PubChem (CID 89385598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).