diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium

C28H43N5O9S — CID 157482033

IUPACdiazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)[O-].CC[NH+](CC)CC.[H]/N=N/[H]
InChIInChI=1S/C22H26N2O9S.C6H15N.H2N2/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27;1-4-7(5-2)6-3;1-2/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32);4-6H2,1-3H3;1-2H/b;;2-1+
InChIKeyBWGQNYDZQNZHJQ-WXXKFALUSA-N
MW625.75 g/mol
LogP2.07
Rot. Bonds13

About diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium

diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium (PubChem CID 157482033) has the molecular formula C28H43N5O9S and a molecular weight of 625.75 g/mol. Its IUPAC name is diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium.

Molecular Properties

Compound Namediazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium
PubChem CID157482033
Molecular FormulaC28H43N5O9S
Molecular Weight625.75 g/mol
Exact Mass625.28
IUPAC Namediazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium
SMILESCC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)[O-].CC[NH+](CC)CC.[H]/N=N/[H]
InChIInChI=1S/C22H26N2O9S.C6H15N.H2N2/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27;1-4-7(5-2)6-3;1-2/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32);4-6H2,1-3H3;1-2H/b;;2-1+
InChIKeyBWGQNYDZQNZHJQ-WXXKFALUSA-N
XLogP2.07
TPSA219.19 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.75
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

CID 155163096
CID 155163096
CID 155647636
CID 155647636
CID 155647637
CID 155647637
CID 155647649
CID 155647649
CID 155667959
CID 155667959
CID 157544334
CID 157544334
CID 160241772
CID 160241772
CID 160405723
CID 160405723
CID 161546248
CID 161546248
CID 170407075
CID 170407075

Frequently Asked Questions

What is the IUPAC name of diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium?
The IUPAC name of diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium (CID 157482033) is diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium.
What is the SMILES notation for diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium?
The canonical SMILES for diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium is CC(C)(C)OC(=O)C(=O)c1ccc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc1S(=O)(=O)[O-].CC[NH+](CC)CC.[H]/N=N/[H].
What is the InChIKey of diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium?
The InChIKey is BWGQNYDZQNZHJQ-WXXKFALUSA-N. The full InChI is InChI=1S/C22H26N2O9S.C6H15N.H2N2/c1-22(2,3)33-21(29)20(28)15-9-8-14(13-16(15)34(30,31)32)23-17(25)7-5-4-6-12-24-18(26)10-11-19(24)27;1-4-7(5-2)6-3;1-2/h8-11,13H,4-7,12H2,1-3H3,(H,23,25)(H,30,31,32);4-6H2,1-3H3;1-2H/b;;2-1+.
What are the key properties of diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium?
diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium has a molecular weight of 625.75 g/mol, XLogP of 2.07, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for diazene;5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoacetyl]benzenesulfonate;triethylazanium is sourced from PubChem (CID 157482033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).