5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen

C16H17N4O9S2- — CID 159274749

IUPAC5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.[H][H].[H][H].[H][H]
InChIInChI=1S/C16H12N4O9S2.3H2/c17-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)19-18-9-1-3-10(4-2-9)20(22)23;;;/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29);3*1H/p-1/b19-18+;;;
InChIKeyKYDVQJOOCSSTHZ-HRBIVCMLSA-M
MW473.47 g/mol
LogP3.34
Rot. Bonds5

About 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen

5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen (PubChem CID 159274749) has the molecular formula C16H17N4O9S2- and a molecular weight of 473.47 g/mol. Its IUPAC name is 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen.

Molecular Properties

Compound Name5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
PubChem CID159274749
Molecular FormulaC16H17N4O9S2-
Molecular Weight473.47 g/mol
Exact Mass473.04
IUPAC Name5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
SMILESNc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.[H][H].[H][H].[H][H]
InChIInChI=1S/C16H12N4O9S2.3H2/c17-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)19-18-9-1-3-10(4-2-9)20(22)23;;;/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29);3*1H/p-1/b19-18+;;;
InChIKeyKYDVQJOOCSSTHZ-HRBIVCMLSA-M
XLogP3.34
TPSA225.68 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.47
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
ACID BLACK 41 (C.I. 20480)
CID 137228286
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]benzoic acid
CID 136502364
5-acetamido-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136804162
CID 137242219
CID 137242219
disodium;5-amino-4-hydroxy-3-[(2-methylphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135755687
[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]-[4-[(8-amino-1-hydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-hydroxyphenyl]imino-oxidoazanium
CID 136642543
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
4-hydroxy-5-nitro-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136845587

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen?
The IUPAC name of 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen (CID 159274749) is 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen.
What is the SMILES notation for 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen?
The canonical SMILES for 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen is Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)[O-])c(/N=N/c3ccc([N+](=O)[O-])cc3)c(O)c12.[H][H].[H][H].[H][H].
What is the InChIKey of 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen?
The InChIKey is KYDVQJOOCSSTHZ-HRBIVCMLSA-M. The full InChI is InChI=1S/C16H12N4O9S2.3H2/c17-12-7-11(30(24,25)26)5-8-6-13(31(27,28)29)15(16(21)14(8)12)19-18-9-1-3-10(4-2-9)20(22)23;;;/h1-7,21H,17H2,(H,24,25,26)(H,27,28,29);3*1H/p-1/b19-18+;;;.
What are the key properties of 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen?
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen has a molecular weight of 473.47 g/mol, XLogP of 3.34, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen is sourced from PubChem (CID 159274749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).