azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate

C19H13N3O5S — CID 87581706

IUPACazanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate
SMILESO=C([O-])c1ccc2nc3c(nc2c1)-c1cccc2c(S(=O)(=O)O)ccc-3c12.[NH4+]
InChIInChI=1S/C19H10N2O5S.H3N/c22-19(23)9-4-6-13-14(8-9)21-17-11-3-1-2-10-15(27(24,25)26)7-5-12(16(10)11)18(17)20-13;/h1-8H,(H,22,23)(H,24,25,26);1H3
InChIKeyYAAHDHJPCYVUGN-UHFFFAOYSA-N
MW395.40 g/mol
LogP2.42
Rot. Bonds2

About azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate

azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate (PubChem CID 87581706) has the molecular formula C19H13N3O5S and a molecular weight of 395.40 g/mol. Its IUPAC name is azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate.

Molecular Properties

Compound Nameazanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate
PubChem CID87581706
Molecular FormulaC19H13N3O5S
Molecular Weight395.40 g/mol
Exact Mass395.06
IUPAC Nameazanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate
SMILESO=C([O-])c1ccc2nc3c(nc2c1)-c1cccc2c(S(=O)(=O)O)ccc-3c12.[NH4+]
InChIInChI=1S/C19H10N2O5S.H3N/c22-19(23)9-4-6-13-14(8-9)21-17-11-3-1-2-10-15(27(24,25)26)7-5-12(16(10)11)18(17)20-13;/h1-8H,(H,22,23)(H,24,25,26);1H3
InChIKeyYAAHDHJPCYVUGN-UHFFFAOYSA-N
XLogP2.42
TPSA156.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

CID 58122088
CID 58122088
2,3-bis(4-phenylphenyl)quinoxaline-6-carboxylate
CID 4171467
CID 176507808
CID 176507808
4-sulfobenzene-1,3-dicarboxylate
CID 22460158
2-oxopropyl acenaphthyleno[1,2-b]quinoxaline-9-carboxylate
CID 1154611
disodium;hydride;perylene-3,10-disulfonic acid
CID 173363289
ethene;pyrene-1-sulfonic acid
CID 157123261
bis(benzene-1,3-dicarboxylate);ruthenium(4+)
CID 88500443
benzene-1,3-dicarboxylate;lead(2+)
CID 56842371
methyl 5,6-dioxobenzo[a]phenazine-9-carboxylate
CID 90240452
calcium bis(3-sulfooxycarbonylbenzoate)
CID 87276360
4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid
CID 158487395

Frequently Asked Questions

What is the IUPAC name of azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate?
The IUPAC name of azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate (CID 87581706) is azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate.
What is the SMILES notation for azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate?
The canonical SMILES for azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate is O=C([O-])c1ccc2nc3c(nc2c1)-c1cccc2c(S(=O)(=O)O)ccc-3c12.[NH4+].
What is the InChIKey of azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate?
The InChIKey is YAAHDHJPCYVUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O5S.H3N/c22-19(23)9-4-6-13-14(8-9)21-17-11-3-1-2-10-15(27(24,25)26)7-5-12(16(10)11)18(17)20-13;/h1-8H,(H,22,23)(H,24,25,26);1H3.
What are the key properties of azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate?
azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 3-sulfoacenaphthyleno[2,1-b]quinoxaline-9-carboxylate is sourced from PubChem (CID 87581706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).