sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride

C16H13N4NaO6S — CID 175238217

IUPACsodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride
SMILESNc1cccc2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)cc12.[H-].[Na+]
InChIInChI=1S/C16H12N4O6S.Na.H/c17-13-3-1-2-11-12(13)8-14(27(24,25)26)15(16(11)21)19-18-9-4-6-10(7-5-9)20(22)23;;/h1-8,21H,17H2,(H,24,25,26);;/q;+1;-1/b19-18+;;
InChIKeyWQGKDKPOZKPIAW-BUFQOAPZSA-N
MW412.36 g/mol
LogP0.81
Rot. Bonds4

About sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride

sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride (PubChem CID 175238217) has the molecular formula C16H13N4NaO6S and a molecular weight of 412.36 g/mol. Its IUPAC name is sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride.

Molecular Properties

Compound Namesodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride
PubChem CID175238217
Molecular FormulaC16H13N4NaO6S
Molecular Weight412.36 g/mol
Exact Mass412.05
IUPAC Namesodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride
SMILESNc1cccc2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)cc12.[H-].[Na+]
InChIInChI=1S/C16H12N4O6S.Na.H/c17-13-3-1-2-11-12(13)8-14(27(24,25)26)15(16(11)21)19-18-9-4-6-10(7-5-9)20(22)23;;/h1-8,21H,17H2,(H,24,25,26);;/q;+1;-1/b19-18+;;
InChIKeyWQGKDKPOZKPIAW-BUFQOAPZSA-N
XLogP0.81
TPSA168.48 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

CID 170845110
CID 170845110
ACID BLACK 41 (C.I. 20480)
CID 137228286
4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-phenyldiazenyl-7-sulfonaphthalene-2-sulfonate
CID 135465269
5-amino-4-hydroxy-6-[(4-nitrophenyl)diazenyl]-3-phenyldiazenylnaphthalene-2-sulfonic acid
CID 136634817
5-amino-4-hydroxy-3-[[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422069
CID 137242219
CID 137242219
7-[(4-nitrophenyl)diazenyl]naphthalen-1-amine
CID 101304417
sodium 5-amino-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]-6-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135422237
disodium;4-amino-5-hydroxy-3,6-bis[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 135666467
CID 137221760
CID 137221760
5-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate;molecular hydrogen
CID 159274749
2-[[1-amino-8-hydroxy-7-[(4-nitro-2-sulfophenyl)diazenyl]-4-sulfonaphthalen-2-yl]diazenyl]-5-hydroxy-6-[[4-[(3-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,7-disulfonic acid
CID 136932796

Frequently Asked Questions

What is the IUPAC name of sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride?
The IUPAC name of sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride (CID 175238217) is sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride.
What is the SMILES notation for sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride?
The canonical SMILES for sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride is Nc1cccc2c(O)c(/N=N/c3ccc([N+](=O)[O-])cc3)c(S(=O)(=O)O)cc12.[H-].[Na+].
What is the InChIKey of sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride?
The InChIKey is WQGKDKPOZKPIAW-BUFQOAPZSA-N. The full InChI is InChI=1S/C16H12N4O6S.Na.H/c17-13-3-1-2-11-12(13)8-14(27(24,25)26)15(16(11)21)19-18-9-4-6-10(7-5-9)20(22)23;;/h1-8,21H,17H2,(H,24,25,26);;/q;+1;-1/b19-18+;;.
What are the key properties of sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride?
sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride has a molecular weight of 412.36 g/mol, XLogP of 0.81, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;8-amino-4-hydroxy-3-[(4-nitrophenyl)diazenyl]naphthalene-2-sulfonic acid;hydride is sourced from PubChem (CID 175238217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).