4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine

C21H27N — CID 167054725

IUPAC4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine
SMILES[H]/N=C(\CCC(=C)C)c1ccc(C(/C=C\C)=C(\C)C=C)c(C)c1
InChIInChI=1S/C21H27N/c1-7-9-19(16(5)8-2)20-12-11-18(14-17(20)6)21(22)13-10-15(3)4/h7-9,11-12,14,22H,2-3,10,13H2,1,4-6H3/b9-7-,19-16+,22-21+
InChIKeyGADKAGHBCYVBJA-RHWBQSANSA-N
MW293.45 g/mol
LogP6.25
Rot. Bonds7

About 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine

4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine (PubChem CID 167054725) has the molecular formula C21H27N and a molecular weight of 293.45 g/mol. Its IUPAC name is 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine.

Molecular Properties

Compound Name4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine
PubChem CID167054725
Molecular FormulaC21H27N
Molecular Weight293.45 g/mol
Exact Mass293.21
IUPAC Name4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine
SMILES[H]/N=C(\CCC(=C)C)c1ccc(C(/C=C\C)=C(\C)C=C)c(C)c1
InChIInChI=1S/C21H27N/c1-7-9-19(16(5)8-2)20-12-11-18(14-17(20)6)21(22)13-10-15(3)4/h7-9,11-12,14,22H,2-3,10,13H2,1,4-6H3/b9-7-,19-16+,22-21+
InChIKeyGADKAGHBCYVBJA-RHWBQSANSA-N
XLogP6.25
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.45
LogP ≤ 56.25
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine?
The IUPAC name of 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine (CID 167054725) is 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine.
What is the SMILES notation for 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine?
The canonical SMILES for 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine is [H]/N=C(\CCC(=C)C)c1ccc(C(/C=C\C)=C(\C)C=C)c(C)c1.
What is the InChIKey of 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine?
The InChIKey is GADKAGHBCYVBJA-RHWBQSANSA-N. The full InChI is InChI=1S/C21H27N/c1-7-9-19(16(5)8-2)20-12-11-18(14-17(20)6)21(22)13-10-15(3)4/h7-9,11-12,14,22H,2-3,10,13H2,1,4-6H3/b9-7-,19-16+,22-21+.
What are the key properties of 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine?
4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine has a molecular weight of 293.45 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine is sourced from PubChem (CID 167054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).