[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

C22H26N6O5S2 — CID 139747018

IUPAC[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)N=NC1(S(=O)(=O)OS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C=CC=CC1
InChIInChI=1S/C22H26N6O5S2/c1-27(2)20-12-8-18(9-13-20)23-24-19-10-14-21(15-11-19)34(29,30)33-35(31,32)22(25-26-28(3)4)16-6-5-7-17-22/h5-16H,17H2,1-4H3/b24-23+,26-25?
InChIKeyCGRCXTCJXCCAEO-BYMSKALGSA-N
MW518.62 g/mol
LogP4.34
Rot. Bonds9

About [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate

[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (PubChem CID 139747018) has the molecular formula C22H26N6O5S2 and a molecular weight of 518.62 g/mol. Its IUPAC name is [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Name[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
PubChem CID139747018
Molecular FormulaC22H26N6O5S2
Molecular Weight518.62 g/mol
Exact Mass518.14
IUPAC Name[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
SMILESCN(C)N=NC1(S(=O)(=O)OS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C=CC=CC1
InChIInChI=1S/C22H26N6O5S2/c1-27(2)20-12-8-18(9-13-20)23-24-19-10-14-21(15-11-19)34(29,30)33-35(31,32)22(25-26-28(3)4)16-6-5-7-17-22/h5-16H,17H2,1-4H3/b24-23+,26-25?
InChIKeyCGRCXTCJXCCAEO-BYMSKALGSA-N
XLogP4.34
TPSA133.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 14123301
sodium;hydride;phenyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 174736147
sodium 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 23674498
4-[1-[4-(dimethylamino)phenyl]cyclohexa-2,4-dien-1-yl]-N,N-dimethylaniline
CID 141349985
N-cyano-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 100975635
2,7-bis[[4-(dimethylamino)phenyl]diazenyl]fluoren-9-one
CID 102448148
[(2S)-2-hydroxy-2-[(2R)-4-hydroxy-3,5-dioxooxolan-2-yl]ethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123498453
[2-(3,4-dihydroxy-5-oxooxolan-2-yl)-2-hydroxyethyl] 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate
CID 123871485
N,N-bis(but-2-ynyl)-4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonamide
CID 102168127
4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfinate
CID 18548168
4-[(2,6-dimethyl-1-oxidopyridin-1-ium-4-yl)diazenyl]-N,N-dimethylaniline
CID 23806
4-[[4-[[8-[4-[[4-(dimethylamino)phenyl]diazenyl]phenyl]sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]sulfonyl]phenyl]diazenyl]-N,N-dimethylaniline
CID 102265397

Frequently Asked Questions

What is the IUPAC name of [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The IUPAC name of [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate (CID 139747018) is [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The canonical SMILES for [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is CN(C)N=NC1(S(=O)(=O)OS(=O)(=O)c2ccc(/N=N/c3ccc(N(C)C)cc3)cc2)C=CC=CC1.
What is the InChIKey of [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
The InChIKey is CGRCXTCJXCCAEO-BYMSKALGSA-N. The full InChI is InChI=1S/C22H26N6O5S2/c1-27(2)20-12-8-18(9-13-20)23-24-19-10-14-21(15-11-19)34(29,30)33-35(31,32)22(25-26-28(3)4)16-6-5-7-17-22/h5-16H,17H2,1-4H3/b24-23+,26-25?.
What are the key properties of [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate?
[1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate has a molecular weight of 518.62 g/mol, XLogP of 4.34, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylaminodiazenyl)cyclohexa-2,4-dien-1-yl]sulfonyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 139747018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).