4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one

C26H38N2O — CID 123457353

IUPAC4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one
SMILES[H]/N=C1\C(C)C=C(CC2C=C(C)/C(=N/C(C)C3=CCCC(=O)CC3)C(C)C2)CC1C
InChIInChI=1S/C26H38N2O/c1-16-11-21(12-17(2)25(16)27)15-22-13-18(3)26(19(4)14-22)28-20(5)23-7-6-8-24(29)10-9-23/h7,11,13,16-17,19-20,22,27H,6,8-10,12,14-15H2,1-5H3/b27-25+,28-26-
InChIKeyBEAXNONFHIKJKX-MPCWFZQZSA-N
MW394.60 g/mol
LogP6.50
Rot. Bonds4

About 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one

4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one (PubChem CID 123457353) has the molecular formula C26H38N2O and a molecular weight of 394.60 g/mol. Its IUPAC name is 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one.

Molecular Properties

Compound Name4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one
PubChem CID123457353
Molecular FormulaC26H38N2O
Molecular Weight394.60 g/mol
Exact Mass394.30
IUPAC Name4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one
SMILES[H]/N=C1\C(C)C=C(CC2C=C(C)/C(=N/C(C)C3=CCCC(=O)CC3)C(C)C2)CC1C
InChIInChI=1S/C26H38N2O/c1-16-11-21(12-17(2)25(16)27)15-22-13-18(3)26(19(4)14-22)28-20(5)23-7-6-8-24(29)10-9-23/h7,11,13,16-17,19-20,22,27H,6,8-10,12,14-15H2,1-5H3/b27-25+,28-26-
InChIKeyBEAXNONFHIKJKX-MPCWFZQZSA-N
XLogP6.50
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one?
The IUPAC name of 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one (CID 123457353) is 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one.
What is the SMILES notation for 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one?
The canonical SMILES for 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one is [H]/N=C1\C(C)C=C(CC2C=C(C)/C(=N/C(C)C3=CCCC(=O)CC3)C(C)C2)CC1C.
What is the InChIKey of 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one?
The InChIKey is BEAXNONFHIKJKX-MPCWFZQZSA-N. The full InChI is InChI=1S/C26H38N2O/c1-16-11-21(12-17(2)25(16)27)15-22-13-18(3)26(19(4)14-22)28-20(5)23-7-6-8-24(29)10-9-23/h7,11,13,16-17,19-20,22,27H,6,8-10,12,14-15H2,1-5H3/b27-25+,28-26-.
What are the key properties of 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one?
4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one has a molecular weight of 394.60 g/mol, XLogP of 6.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-[(4-imino-3,5-dimethylcyclohexen-1-yl)methyl]-2,6-dimethylcyclohex-2-en-1-ylidene]amino]ethyl]cyclohept-4-en-1-one is sourced from PubChem (CID 123457353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).