sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

C16H12N4NaO10S2+ — CID 135430936

IUPACsodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.[Na+]
InChIInChI=1S/C16H12N4O10S2.Na/c17-15-14-7(3-9(6-12(14)22)31(25,26)27)4-13(32(28,29)30)16(15)19-18-10-2-1-8(20(23)24)5-11(10)21;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);/q;+1/b19-18+;
InChIKeyUHNZMUUWBNGSBW-LTRPLHCISA-N
MW507.41 g/mol
LogP-0.35
Rot. Bonds5

About sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid

sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 135430936) has the molecular formula C16H12N4NaO10S2+ and a molecular weight of 507.41 g/mol. Its IUPAC name is sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Namesodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID135430936
Molecular FormulaC16H12N4NaO10S2+
Molecular Weight507.41 g/mol
Exact Mass506.99
IUPAC Namesodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESNc1c(/N=N/c2ccc([N+](=O)[O-])cc2O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.[Na+]
InChIInChI=1S/C16H12N4O10S2.Na/c17-15-14-7(3-9(6-12(14)22)31(25,26)27)4-13(32(28,29)30)16(15)19-18-10-2-1-8(20(23)24)5-11(10)21;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);/q;+1/b19-18+;
InChIKeyUHNZMUUWBNGSBW-LTRPLHCISA-N
XLogP-0.35
TPSA243.08 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.41
LogP ≤ 5-0.35
H-Bond Donors ≤ 55
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

CID 173140388
CID 173140388
CID 137180826
CID 137180826
bis(5-amino-4-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid);chromium;hydron
CID 163360292
3-[[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-2-sulfophenyl]diazenyl]-4,5-dihydroxy-6-[(4-nitro-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135812913
ACID BLACK 41 (C.I. 20480)
CID 137228286
[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
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
sodium 3-[[4-[4-[(1,8-dihydroxy-3,6-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4,5-dihydroxynaphthalene-2,7-disulfonic acid
CID 135421888
disodium;4,5-dihydroxy-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid;hydride
CID 173457469
CID 137242219
CID 137242219

Frequently Asked Questions

What is the IUPAC name of sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid (CID 135430936) is sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is Nc1c(/N=N/c2ccc([N+](=O)[O-])cc2O)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12.[Na+].
What is the InChIKey of sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is UHNZMUUWBNGSBW-LTRPLHCISA-N. The full InChI is InChI=1S/C16H12N4O10S2.Na/c17-15-14-7(3-9(6-12(14)22)31(25,26)27)4-13(32(28,29)30)16(15)19-18-10-2-1-8(20(23)24)5-11(10)21;/h1-6,21-22H,17H2,(H,25,26,27)(H,28,29,30);/q;+1/b19-18+;.
What are the key properties of sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid?
sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 507.41 g/mol, XLogP of -0.35, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-amino-5-hydroxy-3-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 135430936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).