(3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine

C23H36N4 — CID 129113662

IUPAC(3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine
SMILESC=N/C(=C1/CN/C=C(C)/C=C\C=C/CC/C1=N\CC)N1CCCCC1CC
InChIInChI=1S/C23H36N4/c1-5-20-14-11-12-16-27(20)23(24-4)21-18-25-17-19(3)13-9-7-8-10-15-22(21)26-6-2/h7-9,13,17,20,25H,4-6,10-12,14-16,18H2,1-3H3/b8-7-,13-9-,19-17+,23-21+,26-22+
InChIKeyKZJCYBVQTQGQDQ-MLHKKKJESA-N
MW368.57 g/mol
LogP5.02
Rot. Bonds4

About (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine

(3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine (PubChem CID 129113662) has the molecular formula C23H36N4 and a molecular weight of 368.57 g/mol. Its IUPAC name is (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine.

Molecular Properties

Compound Name(3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine
PubChem CID129113662
Molecular FormulaC23H36N4
Molecular Weight368.57 g/mol
Exact Mass368.29
IUPAC Name(3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine
SMILESC=N/C(=C1/CN/C=C(C)/C=C\C=C/CC/C1=N\CC)N1CCCCC1CC
InChIInChI=1S/C23H36N4/c1-5-20-14-11-12-16-27(20)23(24-4)21-18-25-17-19(3)13-9-7-8-10-15-22(21)26-6-2/h7-9,13,17,20,25H,4-6,10-12,14-16,18H2,1-3H3/b8-7-,13-9-,19-17+,23-21+,26-22+
InChIKeyKZJCYBVQTQGQDQ-MLHKKKJESA-N
XLogP5.02
TPSA39.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.57
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine?
The IUPAC name of (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine (CID 129113662) is (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine.
What is the SMILES notation for (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine?
The canonical SMILES for (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine is C=N/C(=C1/CN/C=C(C)/C=C\C=C/CC/C1=N\CC)N1CCCCC1CC.
What is the InChIKey of (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine?
The InChIKey is KZJCYBVQTQGQDQ-MLHKKKJESA-N. The full InChI is InChI=1S/C23H36N4/c1-5-20-14-11-12-16-27(20)23(24-4)21-18-25-17-19(3)13-9-7-8-10-15-22(21)26-6-2/h7-9,13,17,20,25H,4-6,10-12,14-16,18H2,1-3H3/b8-7-,13-9-,19-17+,23-21+,26-22+.
What are the key properties of (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine?
(3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine has a molecular weight of 368.57 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z,9Z,11E)-N-ethyl-3-[(2-ethylpiperidin-1-yl)-(methylideneamino)methylidene]-11-methyl-1-azacyclododeca-7,9,11-trien-4-imine is sourced from PubChem (CID 129113662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).