[(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate

C15H19NO3S — CID 139841477

IUPAC[(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate
SMILESC/C=C/C/C=C(C)\C(=N/OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-4-5-7-10-13(2)15(16-19-20(3,17)18)14-11-8-6-9-12-14/h4-6,8-12H,7H2,1-3H3/b5-4+,13-10-,16-15+
InChIKeyYXHWIMAVHFNITF-ZMNPNQDWSA-N
MW293.39 g/mol
LogP3.28
Rot. Bonds6

About [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate

[(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate (PubChem CID 139841477) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate.

Molecular Properties

Compound Name[(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate
PubChem CID139841477
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name[(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate
SMILESC/C=C/C/C=C(C)\C(=N/OS(C)(=O)=O)c1ccccc1
InChIInChI=1S/C15H19NO3S/c1-4-5-7-10-13(2)15(16-19-20(3,17)18)14-11-8-6-9-12-14/h4-6,8-12H,7H2,1-3H3/b5-4+,13-10-,16-15+
InChIKeyYXHWIMAVHFNITF-ZMNPNQDWSA-N
XLogP3.28
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Acetophenone oxime
CID 5464950
Acetophenonoxime
CID 69185
1-Phenyl-1-ethanone oxime
CID 5324612
N'-(1-phenylheptylidene)methanesulfonohydrazide
CID 5333778
N'-(1-phenylethylidene)methanesulfonohydrazide
CID 5339778
Methylphenyl glyoxime
CID 135434846
N'-[1-(4-methylphenyl)ethylidene]methanesulfonohydrazide
CID 5333863
N'-(1-phenylpropylidene)methanesulfonohydrazide
CID 5333653
(NE)-N-[1-(4-butyltellanylphenyl)ethylidene]hydroxylamine
CID 155523984
(NE)-N-[1-(3-butyltellanylphenyl)ethylidene]hydroxylamine
CID 155564910
1-Butanone, 1-phenyl-, oxime
CID 11979253
Propiophenone oxime
CID 5385533

Frequently Asked Questions

What is the IUPAC name of [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate?
The IUPAC name of [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate (CID 139841477) is [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate.
What is the SMILES notation for [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate?
The canonical SMILES for [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate is C/C=C/C/C=C(C)\C(=N/OS(C)(=O)=O)c1ccccc1.
What is the InChIKey of [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate?
The InChIKey is YXHWIMAVHFNITF-ZMNPNQDWSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-4-5-7-10-13(2)15(16-19-20(3,17)18)14-11-8-6-9-12-14/h4-6,8-12H,7H2,1-3H3/b5-4+,13-10-,16-15+.
What are the key properties of [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate?
[(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate has a molecular weight of 293.39 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2Z,5E)-2-methyl-1-phenylhepta-2,5-dienylidene]amino] methanesulfonate is sourced from PubChem (CID 139841477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).