(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine

C21H32N2 — CID 134479440

IUPAC(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine
SMILES[H]/N=C1\CC(C)(C)CC(C)=C1/C(C)=C(/C=C\C=C)C(=C)NCCC
InChIInChI=1S/C21H32N2/c1-8-10-11-18(17(5)23-12-9-2)16(4)20-15(3)13-21(6,7)14-19(20)22/h8,10-11,22-23H,1,5,9,12-14H2,2-4,6-7H3/b11-10-,18-16-,22-19+
InChIKeyYNARKBJTZYSDGK-LUEQNPFWSA-N
MW312.50 g/mol
LogP5.71
Rot. Bonds7

About (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine

(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine (PubChem CID 134479440) has the molecular formula C21H32N2 and a molecular weight of 312.50 g/mol. Its IUPAC name is (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine.

Molecular Properties

Compound Name(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine
PubChem CID134479440
Molecular FormulaC21H32N2
Molecular Weight312.50 g/mol
Exact Mass312.26
IUPAC Name(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine
SMILES[H]/N=C1\CC(C)(C)CC(C)=C1/C(C)=C(/C=C\C=C)C(=C)NCCC
InChIInChI=1S/C21H32N2/c1-8-10-11-18(17(5)23-12-9-2)16(4)20-15(3)13-21(6,7)14-19(20)22/h8,10-11,22-23H,1,5,9,12-14H2,2-4,6-7H3/b11-10-,18-16-,22-19+
InChIKeyYNARKBJTZYSDGK-LUEQNPFWSA-N
XLogP5.71
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.50
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine?
The IUPAC name of (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine (CID 134479440) is (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine.
What is the SMILES notation for (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine?
The canonical SMILES for (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine is [H]/N=C1\CC(C)(C)CC(C)=C1/C(C)=C(/C=C\C=C)C(=C)NCCC.
What is the InChIKey of (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine?
The InChIKey is YNARKBJTZYSDGK-LUEQNPFWSA-N. The full InChI is InChI=1S/C21H32N2/c1-8-10-11-18(17(5)23-12-9-2)16(4)20-15(3)13-21(6,7)14-19(20)22/h8,10-11,22-23H,1,5,9,12-14H2,2-4,6-7H3/b11-10-,18-16-,22-19+.
What are the key properties of (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine?
(3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine has a molecular weight of 312.50 g/mol, XLogP of 5.71, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4Z)-3-[1-(6-imino-2,4,4-trimethylcyclohexen-1-yl)ethylidene]-N-propylhepta-1,4,6-trien-2-amine is sourced from PubChem (CID 134479440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).