sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid

C15H17N6NaO7S — CID 173295954

IUPACsodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(CCCCNS(=O)(=O)O)c1=O.[H-].[Na+]
InChIInChI=1S/C15H16N6O7S.Na.H/c22-14-15(23)20(5-2-1-3-17-29(26,27)28)11-8-12(19-6-4-16-9-19)13(21(24)25)7-10(11)18-14;;/h4,6-9,17H,1-3,5H2,(H,18,22)(H,26,27,28);;/q;+1;-1
InChIKeyGJVDEDDVDYQDPN-UHFFFAOYSA-N
MW448.39 g/mol
LogP-2.93
Rot. Bonds8

About sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid

sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid (PubChem CID 173295954) has the molecular formula C15H17N6NaO7S and a molecular weight of 448.39 g/mol. Its IUPAC name is sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid.

Molecular Properties

Compound Namesodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
PubChem CID173295954
Molecular FormulaC15H17N6NaO7S
Molecular Weight448.39 g/mol
Exact Mass448.08
IUPAC Namesodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
SMILESO=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(CCCCNS(=O)(=O)O)c1=O.[H-].[Na+]
InChIInChI=1S/C15H16N6O7S.Na.H/c22-14-15(23)20(5-2-1-3-17-29(26,27)28)11-8-12(19-6-4-16-9-19)13(21(24)25)7-10(11)18-14;;/h4,6-9,17H,1-3,5H2,(H,18,22)(H,26,27,28);;/q;+1;-1
InChIKeyGJVDEDDVDYQDPN-UHFFFAOYSA-N
XLogP-2.93
TPSA182.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 5-2.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid with MolForge

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Launch Full Analysis

Related Compounds

6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
2-(6-imidazol-1-yl-7-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethylphosphonic acid
CID 67558950
sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate
CID 23689962
N-[2,2-dimethyl-3-[methyl(prop-2-ynyl)amino]oxypropyl]-4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanamide
CID 170597206
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
6-imidazol-1-yl-7-nitro-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 5486547
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
CID 23295788
8-imidazol-1-yl-7-nitro-5H-[1,2,4]triazolo[4,3-a]quinoxalin-4-one
CID 10851501

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid?
The IUPAC name of sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid (CID 173295954) is sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid.
What is the SMILES notation for sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid?
The canonical SMILES for sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid is O=c1[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc2n(CCCCNS(=O)(=O)O)c1=O.[H-].[Na+].
What is the InChIKey of sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid?
The InChIKey is GJVDEDDVDYQDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O7S.Na.H/c22-14-15(23)20(5-2-1-3-17-29(26,27)28)11-8-12(19-6-4-16-9-19)13(21(24)25)7-10(11)18-14;;/h4,6-9,17H,1-3,5H2,(H,18,22)(H,26,27,28);;/q;+1;-1.
What are the key properties of sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid?
sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid has a molecular weight of 448.39 g/mol, XLogP of -2.93, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid is sourced from PubChem (CID 173295954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).