1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

C22H31N7O11S6 — CID 157347083

IUPAC1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESNN.NNC(=O)C(CCSSc1ccccn1)S(=O)(=O)O.O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C13H14N2O7S3.C9H13N3O4S3.H4N2/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10;10-12-9(13)7(19(14,15)16)4-6-17-18-8-3-1-2-5-11-8;1-2/h1-3,7,9H,4-6,8H2,(H,19,20,21);1-3,5,7H,4,6,10H2,(H,12,13)(H,14,15,16);1-2H2
InChIKeyBHCDTHXATCURDP-UHFFFAOYSA-N
MW761.93 g/mol
LogP0.35
Rot. Bonds15

About 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (PubChem CID 157347083) has the molecular formula C22H31N7O11S6 and a molecular weight of 761.93 g/mol. Its IUPAC name is 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.

Molecular Properties

Compound Name1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
PubChem CID157347083
Molecular FormulaC22H31N7O11S6
Molecular Weight761.93 g/mol
Exact Mass761.04
IUPAC Name1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
SMILESNN.NNC(=O)C(CCSSc1ccccn1)S(=O)(=O)O.O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O
InChIInChI=1S/C13H14N2O7S3.C9H13N3O4S3.H4N2/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10;10-12-9(13)7(19(14,15)16)4-6-17-18-8-3-1-2-5-11-8;1-2/h1-3,7,9H,4-6,8H2,(H,19,20,21);1-3,5,7H,4,6,10H2,(H,12,13)(H,14,15,16);1-2H2
InChIKeyBHCDTHXATCURDP-UHFFFAOYSA-N
XLogP0.35
TPSA305.36 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500761.93
LogP ≤ 50.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 158024967
sodium;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonate;1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;methane;vanadium
CID 160722095
1-(2-hydroxy-5-oxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 130281860
1-methoxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 118532718
2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxo-1-[4-[(pyridin-2-yldisulfanyl)methyl]phenyl]ethanesulfonic acid
CID 87328601
(2,5-dioxopyrrolidin-1-yl) 3-[3-[3-(pyridin-2-yldisulfanyl)propylsulfonyl]propylsulfonyl]propanoate
CID 90185799
(2,5-dioxopyrrolidin-1-yl) 2-[2-[(pyridin-2-yldisulfanyl)methyl]phenyl]acetate
CID 87783819
(2,5-dioxopyrrolidin-1-yl) 3-[bis[2-(pyridin-2-yldisulfanyl)ethyl]phosphorylamino]propanoate
CID 118423964
(2,5-dioxopyrrolidin-1-yl) 2-[(pyridin-2-yldisulfanyl)methyl]benzoate
CID 87286460
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-sulfanylbutane-2-sulfonic acid
CID 142617179
(2S)-1-(2,5-dioxopyrrolidin-1-yl)oxy-4-(2,5-dioxopyrrol-1-yl)-1-oxobutane-2-sulfonic acid
CID 129395620
1-[2-(4-ethylcyclohexa-1,3-dien-1-yl)ethyl-methylamino]-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid
CID 123494064

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The IUPAC name of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid (CID 157347083) is 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid.
What is the SMILES notation for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The canonical SMILES for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is NN.NNC(=O)C(CCSSc1ccccn1)S(=O)(=O)O.O=C(ON1C(=O)CCC1=O)C(CCSSc1ccccn1)S(=O)(=O)O.
What is the InChIKey of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
The InChIKey is BHCDTHXATCURDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O7S3.C9H13N3O4S3.H4N2/c16-11-4-5-12(17)15(11)22-13(18)9(25(19,20)21)6-8-23-24-10-3-1-2-7-14-10;10-12-9(13)7(19(14,15)16)4-6-17-18-8-3-1-2-5-11-8;1-2/h1-3,7,9H,4-6,8H2,(H,19,20,21);1-3,5,7H,4,6,10H2,(H,12,13)(H,14,15,16);1-2H2.
What are the key properties of 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid?
1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid has a molecular weight of 761.93 g/mol, XLogP of 0.35, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid;hydrazine;1-hydrazinyl-1-oxo-4-(pyridin-2-yldisulfanyl)butane-2-sulfonic acid is sourced from PubChem (CID 157347083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).