(3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine

C20H28BrN — CID 118202701

IUPAC(3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine
SMILESC=C/C=C/N=C(/C=C(\C)C(C)/C=C\CCC)C/C=C\C(=C)Br
InChIInChI=1S/C20H28BrN/c1-6-8-10-12-17(3)18(4)16-20(22-15-9-7-2)14-11-13-19(5)21/h7,9-13,15-17H,2,5-6,8,14H2,1,3-4H3/b12-10-,13-11-,15-9+,18-16+,22-20+
InChIKeyHHHTYTBYXROTDM-NVOYBSRCSA-N
MW362.36 g/mol
LogP6.92
Rot. Bonds10

About (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine

(3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine (PubChem CID 118202701) has the molecular formula C20H28BrN and a molecular weight of 362.36 g/mol. Its IUPAC name is (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine.

Molecular Properties

Compound Name(3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine
PubChem CID118202701
Molecular FormulaC20H28BrN
Molecular Weight362.36 g/mol
Exact Mass361.14
IUPAC Name(3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine
SMILESC=C/C=C/N=C(/C=C(\C)C(C)/C=C\CCC)C/C=C\C(=C)Br
InChIInChI=1S/C20H28BrN/c1-6-8-10-12-17(3)18(4)16-20(22-15-9-7-2)14-11-13-19(5)21/h7,9-13,15-17H,2,5-6,8,14H2,1,3-4H3/b12-10-,13-11-,15-9+,18-16+,22-20+
InChIKeyHHHTYTBYXROTDM-NVOYBSRCSA-N
XLogP6.92
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.36
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-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 (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine?
The IUPAC name of (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine (CID 118202701) is (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine.
What is the SMILES notation for (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine?
The canonical SMILES for (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine is C=C/C=C/N=C(/C=C(\C)C(C)/C=C\CCC)C/C=C\C(=C)Br.
What is the InChIKey of (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine?
The InChIKey is HHHTYTBYXROTDM-NVOYBSRCSA-N. The full InChI is InChI=1S/C20H28BrN/c1-6-8-10-12-17(3)18(4)16-20(22-15-9-7-2)14-11-13-19(5)21/h7,9-13,15-17H,2,5-6,8,14H2,1,3-4H3/b12-10-,13-11-,15-9+,18-16+,22-20+.
What are the key properties of (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine?
(3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine has a molecular weight of 362.36 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7E,10Z)-2-bromo-N-[(1E)-buta-1,3-dienyl]-8,9-dimethyltetradeca-1,3,7,10-tetraen-6-imine is sourced from PubChem (CID 118202701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).