disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate

C23H17N5Na2O8S2 — CID 101393672

IUPACdisodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1[O-].[Na+].[Na+]
InChIInChI=1S/C23H19N5O8S2.2Na/c1-36-20-12-16(26-25-15-4-7-17(8-5-15)37(30,31)32)6-9-19(20)27-28-22-21(38(33,34)35)10-13-2-3-14(24)11-18(13)23(22)29;;/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b26-25+,28-27+;;
InChIKeyLFGFMCISZMSKCI-NPYGFOBASA-L
MW601.53 g/mol
LogP-1.51
Rot. Bonds7

About disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate

disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate (PubChem CID 101393672) has the molecular formula C23H17N5Na2O8S2 and a molecular weight of 601.53 g/mol. Its IUPAC name is disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate.

Molecular Properties

Compound Namedisodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
PubChem CID101393672
Molecular FormulaC23H17N5Na2O8S2
Molecular Weight601.53 g/mol
Exact Mass601.03
IUPAC Namedisodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate
SMILESCOc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1[O-].[Na+].[Na+]
InChIInChI=1S/C23H19N5O8S2.2Na/c1-36-20-12-16(26-25-15-4-7-17(8-5-15)37(30,31)32)6-9-19(20)27-28-22-21(38(33,34)35)10-13-2-3-14(24)11-18(13)23(22)29;;/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b26-25+,28-27+;;
InChIKeyLFGFMCISZMSKCI-NPYGFOBASA-L
XLogP-1.51
TPSA219.32 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.53
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

sodium 6-amino-4-hydroxy-3-[(2-methoxy-4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonate
CID 135666524
disodium;4-amino-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102269739
3-amino-5-oxido-7-sulfo-6-[[7-sulfonato-4-[(4-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonate;tetramethylazanium
CID 170852705
6-amino-4-hydroxy-3-[[4-[[2-methoxy-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136646691
4-[(4-aminophenyl)diazenyl]-3-methoxybenzenesulfonic acid
CID 88756347
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
pentasodium;2-[[6-[[4-chloro-6-(4-sulfonatoanilino)-1,3,5-triazin-2-yl]amino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxy-5-[[2-sulfonato-4-[(4-sulfonatophenyl)diazenyl]phenyl]diazenyl]benzenesulfonate
CID 102374743
sodium 6-amino-3-[[4-[4-[(7-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-3-ethoxyphenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 135421948
6-amino-4-hydroxy-3-[(4-phenyldiazenyl-2-propoxyphenyl)diazenyl]naphthalene-2-sulfonate
CID 135920985
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
6-amino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-(pyrimidin-2-ylsulfamoyl)phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 135608337
CID 170844336
CID 170844336

Frequently Asked Questions

What is the IUPAC name of disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate?
The IUPAC name of disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate (CID 101393672) is disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate.
What is the SMILES notation for disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate?
The canonical SMILES for disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate is COc1cc(/N=N/c2ccc(S(=O)(=O)[O-])cc2)ccc1/N=N/c1c(S(=O)(=O)O)cc2ccc(N)cc2c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate?
The InChIKey is LFGFMCISZMSKCI-NPYGFOBASA-L. The full InChI is InChI=1S/C23H19N5O8S2.2Na/c1-36-20-12-16(26-25-15-4-7-17(8-5-15)37(30,31)32)6-9-19(20)27-28-22-21(38(33,34)35)10-13-2-3-14(24)11-18(13)23(22)29;;/h2-12,29H,24H2,1H3,(H,30,31,32)(H,33,34,35);;/q;2*+1/p-2/b26-25+,28-27+;;.
What are the key properties of disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate?
disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate has a molecular weight of 601.53 g/mol, XLogP of -1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;4-[[4-[(7-amino-1-oxido-3-sulfonaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]benzenesulfonate is sourced from PubChem (CID 101393672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).