disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate

C17H9N2Na2O9S2- — CID 136731002

IUPACdisodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
SMILESO=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc2c1[O-].[Na+].[Na+]
InChIInChI=1S/C17H12N2O9S2.2Na/c20-16-11-6-5-10(29(23,24)25)7-9(11)8-14(30(26,27)28)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-3/b19-18+;;
InChIKeyIZDCCRPVCGQRHJ-BUFQOAPZSA-K
MW495.38 g/mol
LogP-4.16
Rot. Bonds5

About disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate

disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate (PubChem CID 136731002) has the molecular formula C17H9N2Na2O9S2- and a molecular weight of 495.38 g/mol. Its IUPAC name is disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate.

Molecular Properties

Compound Namedisodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
PubChem CID136731002
Molecular FormulaC17H9N2Na2O9S2-
Molecular Weight495.38 g/mol
Exact Mass494.96
IUPAC Namedisodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate
SMILESO=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc2c1[O-].[Na+].[Na+]
InChIInChI=1S/C17H12N2O9S2.2Na/c20-16-11-6-5-10(29(23,24)25)7-9(11)8-14(30(26,27)28)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-3/b19-18+;;
InChIKeyIZDCCRPVCGQRHJ-BUFQOAPZSA-K
XLogP-4.16
TPSA199.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.38
LogP ≤ 5-4.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 5-[(2-carboxyphenyl)diazenyl]-6-hydroxy-7-sulfonaphthalene-2-sulfonate
CID 136502137
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
trisodium;5-methoxy-4-[[6-[[6-[(2-methoxyphenyl)diazenyl]-5-oxido-7-sulfonaphthalen-2-yl]carbamoylamino]-1-oxido-3-sulfonaphthalen-2-yl]diazenyl]-2-methylbenzenesulfonate
CID 102269073
tetrasodium;4-[(2-arsonatophenyl)diazenyl]-3-hydroxynaphthalene-2,7-disulfonate
CID 172688639
3-hydroxy-4-phenyldiazenylnaphthalene-2,7-disulfonate
CID 3947723
dicopper;7-[[4-(2-hydroxyethylamino)-6-[[5-oxido-6-[(2-oxido-5-sulfonatophenyl)diazenyl]-7-sulfonatonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]-4-oxido-3-[(2-oxido-5-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 165362990
pentasodium;4-[[4-[(2-oxido-3-sulfo-6-sulfonatonaphthalen-1-yl)diazenyl]-7-sulfonatonaphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 102269175
copper;tetrasodium;2-[[1-[4-[[4-[(6-anilino-1-oxido-3-sulfonatonaphthalen-2-yl)diazenyl]-3-oxido-7-sulfonatonaphthalen-1-yl]diazenyl]phenyl]-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-sulfonatobenzoate
CID 165361173
disodium;6-[[3-[(5-oxido-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoyl]benzoyl]amino]-2-phenyldiazenyl-3-sulfonaphthalen-1-olate
CID 101227787
3-oxido-4-[[4-(trioxidanylsulfanyl)naphthalen-1-yl]diazenyl]naphthalene-2,7-disulfonate
CID 135962620
trisodium;6-oxido-5-[(4-oxidophenyl)diazenyl]-7-sulfonaphthalene-2-sulfonate
CID 101076731
sodium 6-hydroxy-5-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonate
CID 136682992

Frequently Asked Questions

What is the IUPAC name of disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate?
The IUPAC name of disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate (CID 136731002) is disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate.
What is the SMILES notation for disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate?
The canonical SMILES for disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate is O=C(O)c1ccccc1/N=N/c1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])ccc2c1[O-].[Na+].[Na+].
What is the InChIKey of disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate?
The InChIKey is IZDCCRPVCGQRHJ-BUFQOAPZSA-K. The full InChI is InChI=1S/C17H12N2O9S2.2Na/c20-16-11-6-5-10(29(23,24)25)7-9(11)8-14(30(26,27)28)15(16)19-18-13-4-2-1-3-12(13)17(21)22;;/h1-8,20H,(H,21,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-3/b19-18+;;.
What are the key properties of disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate?
disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate has a molecular weight of 495.38 g/mol, XLogP of -4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[(2-carboxyphenyl)diazenyl]-4-oxidonaphthalene-2,7-disulfonate is sourced from PubChem (CID 136731002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).