N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine

C20H25N — CID 146608402

IUPACN-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine
SMILESC=NC(=C(/C)C(=C)/C=C\C)/C(=C/C)C1=C(C)CC=CC=C1
InChIInChI=1S/C20H25N/c1-7-12-15(3)17(5)20(21-6)18(8-2)19-14-11-9-10-13-16(19)4/h7-12,14H,3,6,13H2,1-2,4-5H3/b12-7-,18-8+,20-17-
InChIKeyFFWDLYYMZCNKLS-AUJWUJLWSA-N
MW279.43 g/mol
LogP5.87
Rot. Bonds5

About N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine

N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine (PubChem CID 146608402) has the molecular formula C20H25N and a molecular weight of 279.43 g/mol. Its IUPAC name is N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine.

Molecular Properties

Compound NameN-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine
PubChem CID146608402
Molecular FormulaC20H25N
Molecular Weight279.43 g/mol
Exact Mass279.20
IUPAC NameN-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine
SMILESC=NC(=C(/C)C(=C)/C=C\C)/C(=C/C)C1=C(C)CC=CC=C1
InChIInChI=1S/C20H25N/c1-7-12-15(3)17(5)20(21-6)18(8-2)19-14-11-9-10-13-16(19)4/h7-12,14H,3,6,13H2,1-2,4-5H3/b12-7-,18-8+,20-17-
InChIKeyFFWDLYYMZCNKLS-AUJWUJLWSA-N
XLogP5.87
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.43
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine?
The IUPAC name of N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine (CID 146608402) is N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine.
What is the SMILES notation for N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine?
The canonical SMILES for N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine is C=NC(=C(/C)C(=C)/C=C\C)/C(=C/C)C1=C(C)CC=CC=C1.
What is the InChIKey of N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine?
The InChIKey is FFWDLYYMZCNKLS-AUJWUJLWSA-N. The full InChI is InChI=1S/C20H25N/c1-7-12-15(3)17(5)20(21-6)18(8-2)19-14-11-9-10-13-16(19)4/h7-12,14H,3,6,13H2,1-2,4-5H3/b12-7-,18-8+,20-17-.
What are the key properties of N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine?
N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine has a molecular weight of 279.43 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z,7Z)-5-methyl-3-(2-methylcyclohepta-1,4,6-trien-1-yl)-6-methylidenenona-2,4,7-trien-4-yl]methanimine is sourced from PubChem (CID 146608402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).