(Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine

C29H43N3 — CID 123307716

IUPAC(Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine
SMILESCC=C/C=C(C(/CCC(=CCC)CCC)=N\N=C(C)/C1=C/CC/C=C/C=N\1)\C1CCC1C
InChIInChI=1S/C29H43N3/c1-6-9-16-27(26-20-18-23(26)4)29(21-19-25(14-7-2)15-8-3)32-31-24(5)28-17-12-10-11-13-22-30-28/h6,9,11,13-14,16-17,22-23,26H,7-8,10,12,15,18-21H2,1-5H3/b9-6?,13-11-,25-14?,27-16+,28-17-,30-22-,31-24-,32-29-
InChIKeyILDIHDRRAZZVON-LFAOZTCMSA-N
MW433.68 g/mol
LogP8.57
Rot. Bonds11

About (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine

(Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine (PubChem CID 123307716) has the molecular formula C29H43N3 and a molecular weight of 433.68 g/mol. Its IUPAC name is (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine.

Molecular Properties

Compound Name(Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine
PubChem CID123307716
Molecular FormulaC29H43N3
Molecular Weight433.68 g/mol
Exact Mass433.35
IUPAC Name(Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine
SMILESCC=C/C=C(C(/CCC(=CCC)CCC)=N\N=C(C)/C1=C/CC/C=C/C=N\1)\C1CCC1C
InChIInChI=1S/C29H43N3/c1-6-9-16-27(26-20-18-23(26)4)29(21-19-25(14-7-2)15-8-3)32-31-24(5)28-17-12-10-11-13-22-30-28/h6,9,11,13-14,16-17,22-23,26H,7-8,10,12,15,18-21H2,1-5H3/b9-6?,13-11-,25-14?,27-16+,28-17-,30-22-,31-24-,32-29-
InChIKeyILDIHDRRAZZVON-LFAOZTCMSA-N
XLogP8.57
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine?
The IUPAC name of (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine (CID 123307716) is (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine.
What is the SMILES notation for (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine?
The canonical SMILES for (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine is CC=C/C=C(C(/CCC(=CCC)CCC)=N\N=C(C)/C1=C/CC/C=C/C=N\1)\C1CCC1C.
What is the InChIKey of (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine?
The InChIKey is ILDIHDRRAZZVON-LFAOZTCMSA-N. The full InChI is InChI=1S/C29H43N3/c1-6-9-16-27(26-20-18-23(26)4)29(21-19-25(14-7-2)15-8-3)32-31-24(5)28-17-12-10-11-13-22-30-28/h6,9,11,13-14,16-17,22-23,26H,7-8,10,12,15,18-21H2,1-5H3/b9-6?,13-11-,25-14?,27-16+,28-17-,30-22-,31-24-,32-29-.
What are the key properties of (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine?
(Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine has a molecular weight of 433.68 g/mol, XLogP of 8.57, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4E)-N-[(Z)-1-[(2Z,6Z)-4,5-dihydroazocin-2-yl]ethylideneamino]-5-(2-methylcyclobutyl)-9-propyldodeca-2,4,9-trien-6-imine is sourced from PubChem (CID 123307716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).