(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine

C27H42FN3 — CID 134478962

IUPAC(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
SMILESC=CC/C(=C\C=C/CC(N)CNC)NC(C)/C=C\C(=C/CC)C1(C)CC=C(F)C=C1C
InChIInChI=1S/C27H42FN3/c1-7-11-23(27(5)18-17-24(28)19-21(27)3)16-15-22(4)31-26(12-8-2)14-10-9-13-25(29)20-30-6/h8-11,14-17,19,22,25,30-31H,2,7,12-13,18,20,29H2,1,3-6H3/b10-9-,16-15-,23-11+,26-14+
InChIKeyNWQZYXXHJCDSDI-PXMUZDPBSA-N
MW427.65 g/mol
LogP6.02
Rot. Bonds13

About (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine

(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine (PubChem CID 134478962) has the molecular formula C27H42FN3 and a molecular weight of 427.65 g/mol. Its IUPAC name is (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine.

Molecular Properties

Compound Name(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
PubChem CID134478962
Molecular FormulaC27H42FN3
Molecular Weight427.65 g/mol
Exact Mass427.34
IUPAC Name(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine
SMILESC=CC/C(=C\C=C/CC(N)CNC)NC(C)/C=C\C(=C/CC)C1(C)CC=C(F)C=C1C
InChIInChI=1S/C27H42FN3/c1-7-11-23(27(5)18-17-24(28)19-21(27)3)16-15-22(4)31-26(12-8-2)14-10-9-13-25(29)20-30-6/h8-11,14-17,19,22,25,30-31H,2,7,12-13,18,20,29H2,1,3-6H3/b10-9-,16-15-,23-11+,26-14+
InChIKeyNWQZYXXHJCDSDI-PXMUZDPBSA-N
XLogP6.02
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.65
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine?
The IUPAC name of (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine (CID 134478962) is (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine.
What is the SMILES notation for (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine?
The canonical SMILES for (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine is C=CC/C(=C\C=C/CC(N)CNC)NC(C)/C=C\C(=C/CC)C1(C)CC=C(F)C=C1C.
What is the InChIKey of (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine?
The InChIKey is NWQZYXXHJCDSDI-PXMUZDPBSA-N. The full InChI is InChI=1S/C27H42FN3/c1-7-11-23(27(5)18-17-24(28)19-21(27)3)16-15-22(4)31-26(12-8-2)14-10-9-13-25(29)20-30-6/h8-11,14-17,19,22,25,30-31H,2,7,12-13,18,20,29H2,1,3-6H3/b10-9-,16-15-,23-11+,26-14+.
What are the key properties of (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine?
(4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine has a molecular weight of 427.65 g/mol, XLogP of 6.02, 13 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-7-N-[(3Z,5E)-5-(4-fluoro-1,2-dimethylcyclohexa-2,4-dien-1-yl)octa-3,5-dien-2-yl]-1-N-methyldeca-4,6,9-triene-1,2,7-triamine is sourced from PubChem (CID 134478962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).