6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine

C23H36N2 — CID 138511975

IUPAC6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine
SMILES[H]/N=C1\C=C(N)C(C2(C)C=CC(C(C)CC)=CCC2)C=C1CCCCC
InChIInChI=1S/C23H36N2/c1-5-7-8-10-19-15-20(22(25)16-21(19)24)23(4)13-9-11-18(12-14-23)17(3)6-2/h11-12,14-17,20,24H,5-10,13,25H2,1-4H3/b24-21+
InChIKeyOSKZTMUEHTUEFK-DARPEHSRSA-N
MW340.56 g/mol
LogP6.31
Rot. Bonds7

About 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine

6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine (PubChem CID 138511975) has the molecular formula C23H36N2 and a molecular weight of 340.56 g/mol. Its IUPAC name is 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine.

Molecular Properties

Compound Name6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine
PubChem CID138511975
Molecular FormulaC23H36N2
Molecular Weight340.56 g/mol
Exact Mass340.29
IUPAC Name6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine
SMILES[H]/N=C1\C=C(N)C(C2(C)C=CC(C(C)CC)=CCC2)C=C1CCCCC
InChIInChI=1S/C23H36N2/c1-5-7-8-10-19-15-20(22(25)16-21(19)24)23(4)13-9-11-18(12-14-23)17(3)6-2/h11-12,14-17,20,24H,5-10,13,25H2,1-4H3/b24-21+
InChIKeyOSKZTMUEHTUEFK-DARPEHSRSA-N
XLogP6.31
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.56
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine?
The IUPAC name of 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine (CID 138511975) is 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine.
What is the SMILES notation for 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine?
The canonical SMILES for 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine is [H]/N=C1\C=C(N)C(C2(C)C=CC(C(C)CC)=CCC2)C=C1CCCCC.
What is the InChIKey of 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine?
The InChIKey is OSKZTMUEHTUEFK-DARPEHSRSA-N. The full InChI is InChI=1S/C23H36N2/c1-5-7-8-10-19-15-20(22(25)16-21(19)24)23(4)13-9-11-18(12-14-23)17(3)6-2/h11-12,14-17,20,24H,5-10,13,25H2,1-4H3/b24-21+.
What are the key properties of 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine?
6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine has a molecular weight of 340.56 g/mol, XLogP of 6.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butan-2-yl-1-methylcyclohepta-2,4-dien-1-yl)-3-imino-4-pentylcyclohexa-1,4-dien-1-amine is sourced from PubChem (CID 138511975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).