(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine

C22H29N — CID 155583111

IUPAC(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C)c1ccc(/C(C=C)=C(\C)CC(C)C)c(C)c1
InChIInChI=1S/C22H29N/c1-8-10-20(15-23-7)19-11-12-22(18(6)14-19)21(9-2)17(5)13-16(3)4/h8-12,14-16H,1-2,13H2,3-7H3/b20-10+,21-17+,23-15+
InChIKeyMXHAWXSVTPCWSQ-OJFLHAJZSA-N
MW307.48 g/mol
LogP6.27
Rot. Bonds7

About (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine

(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine (PubChem CID 155583111) has the molecular formula C22H29N and a molecular weight of 307.48 g/mol. Its IUPAC name is (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine
PubChem CID155583111
Molecular FormulaC22H29N
Molecular Weight307.48 g/mol
Exact Mass307.23
IUPAC Name(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine
SMILESC=C/C=C(\C=N\C)c1ccc(/C(C=C)=C(\C)CC(C)C)c(C)c1
InChIInChI=1S/C22H29N/c1-8-10-20(15-23-7)19-11-12-22(18(6)14-19)21(9-2)17(5)13-16(3)4/h8-12,14-16H,1-2,13H2,3-7H3/b20-10+,21-17+,23-15+
InChIKeyMXHAWXSVTPCWSQ-OJFLHAJZSA-N
XLogP6.27
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.48
LogP ≤ 56.27
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 (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine?
The IUPAC name of (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine (CID 155583111) is (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine.
What is the SMILES notation for (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine?
The canonical SMILES for (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine is C=C/C=C(\C=N\C)c1ccc(/C(C=C)=C(\C)CC(C)C)c(C)c1.
What is the InChIKey of (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine?
The InChIKey is MXHAWXSVTPCWSQ-OJFLHAJZSA-N. The full InChI is InChI=1S/C22H29N/c1-8-10-20(15-23-7)19-11-12-22(18(6)14-19)21(9-2)17(5)13-16(3)4/h8-12,14-16H,1-2,13H2,3-7H3/b20-10+,21-17+,23-15+.
What are the key properties of (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine?
(2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine has a molecular weight of 307.48 g/mol, XLogP of 6.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[4-[(3E)-4,6-dimethylhepta-1,3-dien-3-yl]-3-methylphenyl]-N-methylpenta-2,4-dien-1-imine is sourced from PubChem (CID 155583111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).