(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine

C27H39N — CID 135294770

IUPAC(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine
SMILESC=C(C)/C(C1=CC(C)C=C(/C=C\CC)C(C(=C/C)/C=N/C)=C1)=C(/C)C(C)CC
InChIInChI=1S/C27H39N/c1-10-13-14-24-15-20(6)16-25(17-26(24)23(12-3)18-28-9)27(19(4)5)22(8)21(7)11-2/h12-18,20-21H,4,10-11H2,1-3,5-9H3/b14-13-,23-12+,27-22+,28-18+
InChIKeyMODXTYSEMGHIEG-IILNMLOTSA-N
MW377.62 g/mol
LogP7.97
Rot. Bonds8

About (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine

(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine (PubChem CID 135294770) has the molecular formula C27H39N and a molecular weight of 377.62 g/mol. Its IUPAC name is (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine
PubChem CID135294770
Molecular FormulaC27H39N
Molecular Weight377.62 g/mol
Exact Mass377.31
IUPAC Name(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine
SMILESC=C(C)/C(C1=CC(C)C=C(/C=C\CC)C(C(=C/C)/C=N/C)=C1)=C(/C)C(C)CC
InChIInChI=1S/C27H39N/c1-10-13-14-24-15-20(6)16-25(17-26(24)23(12-3)18-28-9)27(19(4)5)22(8)21(7)11-2/h12-18,20-21H,4,10-11H2,1-3,5-9H3/b14-13-,23-12+,27-22+,28-18+
InChIKeyMODXTYSEMGHIEG-IILNMLOTSA-N
XLogP7.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.62
LogP ≤ 57.97
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'}

Analyze (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine 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 (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine?
The IUPAC name of (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine (CID 135294770) is (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine.
What is the SMILES notation for (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine?
The canonical SMILES for (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine is C=C(C)/C(C1=CC(C)C=C(/C=C\CC)C(C(=C/C)/C=N/C)=C1)=C(/C)C(C)CC.
What is the InChIKey of (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine?
The InChIKey is MODXTYSEMGHIEG-IILNMLOTSA-N. The full InChI is InChI=1S/C27H39N/c1-10-13-14-24-15-20(6)16-25(17-26(24)23(12-3)18-28-9)27(19(4)5)22(8)21(7)11-2/h12-18,20-21H,4,10-11H2,1-3,5-9H3/b14-13-,23-12+,27-22+,28-18+.
What are the key properties of (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine?
(Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine has a molecular weight of 377.62 g/mol, XLogP of 7.97, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[7-[(Z)-but-1-enyl]-5-methyl-3-[(3E)-2,4,5-trimethylhepta-1,3-dien-3-yl]cyclohepta-1,3,6-trien-1-yl]-N-methylbut-2-en-1-imine is sourced from PubChem (CID 135294770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).