[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate

C22H18N2O4S — CID 19594023

IUPAC[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C#N)=C2C=CC(=NOS(=O)(=O)c3ccc(C)cc3)C=C2)cc1
InChIInChI=1S/C22H18N2O4S/c1-16-3-13-21(14-4-16)29(25,26)28-24-19-9-5-17(6-10-19)22(15-23)18-7-11-20(27-2)12-8-18/h3-14H,1-2H3/b22-17-,24-19+
InChIKeyKOLLXNHQMMBQRX-HJIKWWSSSA-N
MW406.46 g/mol
LogP4.17
Rot. Bonds5

About [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate

[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate (PubChem CID 19594023) has the molecular formula C22H18N2O4S and a molecular weight of 406.46 g/mol. Its IUPAC name is [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
PubChem CID19594023
Molecular FormulaC22H18N2O4S
Molecular Weight406.46 g/mol
Exact Mass406.10
IUPAC Name[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate
SMILESCOc1ccc(C(C#N)=C2C=CC(=NOS(=O)(=O)c3ccc(C)cc3)C=C2)cc1
InChIInChI=1S/C22H18N2O4S/c1-16-3-13-21(14-4-16)29(25,26)28-24-19-9-5-17(6-10-19)22(15-23)18-7-11-20(27-2)12-8-18/h3-14H,1-2H3/b22-17-,24-19+
InChIKeyKOLLXNHQMMBQRX-HJIKWWSSSA-N
XLogP4.17
TPSA88.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_quin_methide(10)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate (CID 19594023) is [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate is COc1ccc(C(C#N)=C2C=CC(=NOS(=O)(=O)c3ccc(C)cc3)C=C2)cc1.
What is the InChIKey of [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
The InChIKey is KOLLXNHQMMBQRX-HJIKWWSSSA-N. The full InChI is InChI=1S/C22H18N2O4S/c1-16-3-13-21(14-4-16)29(25,26)28-24-19-9-5-17(6-10-19)22(15-23)18-7-11-20(27-2)12-8-18/h3-14H,1-2H3/b22-17-,24-19+.
What are the key properties of [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate?
[[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate has a molecular weight of 406.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[cyano-(4-methoxyphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 19594023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).