sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate

C18H14N3NaO6S — CID 136736072

IUPACsodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
SMILESC/C([O-])=N\c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C18H15N3O6S.Na/c1-10(22)19-12-8-14(18(24)16(9-12)28(25,26)27)20-21-17-13-5-3-2-4-11(13)6-7-15(17)23;/h2-9,23-24H,1H3,(H,19,22)(H,25,26,27);/q;+1/p-1/b21-20+;
InChIKeyXENUHPPCUDWMBS-ANVLNOONSA-M
MW423.38 g/mol
LogP0.33
Rot. Bonds4

About sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate

sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate (PubChem CID 136736072) has the molecular formula C18H14N3NaO6S and a molecular weight of 423.38 g/mol. Its IUPAC name is sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate.

Molecular Properties

Compound Namesodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
PubChem CID136736072
Molecular FormulaC18H14N3NaO6S
Molecular Weight423.38 g/mol
Exact Mass423.05
IUPAC Namesodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
SMILESC/C([O-])=N\c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)O)c1.[Na+]
InChIInChI=1S/C18H15N3O6S.Na/c1-10(22)19-12-8-14(18(24)16(9-12)28(25,26)27)20-21-17-13-5-3-2-4-11(13)6-7-15(17)23;/h2-9,23-24H,1H3,(H,19,22)(H,25,26,27);/q;+1/p-1/b21-20+;
InChIKeyXENUHPPCUDWMBS-ANVLNOONSA-M
XLogP0.33
TPSA154.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylphenyl]diazenyl]benzenesulfonic acid
CID 3020169
disodium;2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-[(4-sulfonatophenyl)diazenyl]benzenesulfonate
CID 20170
CID 170843851
CID 170843851
4-[(2-hydroxynaphthalen-1-yl)diazenyl]-3-methylbenzenesulfonic acid
CID 22117
2-chloro-5-[[4-hydroxy-5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 170843268
sodium 2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonate
CID 136784995
barium(2+);bis(4-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-methylbenzenesulfonic acid)
CID 165415560
sodium 2-[(2-hydroxynaphthalen-1-yl)diazenyl]-6-methyl-4-sulfophenolate
CID 170846181
strontium bis(5-chloro-2-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methylbenzenesulfonic acid)
CID 137216273
5-[(2-hydroxynaphthalen-1-yl)diazenyl]-4-methyl-2-[(2-methyl-5-sulfophenyl)diazenyl]benzenesulfonic acid
CID 2748965
sodium 6-[(2-hydroxynaphthalen-1-yl)diazenyl]naphthalene-1-sulfonate
CID 135666569
barium(2+);5-[(2-hydroxynaphthalen-1-yl)diazenyl]-2-methylbenzenesulfonic acid;2-methyl-5-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate
CID 170841651

Frequently Asked Questions

What is the IUPAC name of sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate?
The IUPAC name of sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate (CID 136736072) is sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate.
What is the SMILES notation for sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate?
The canonical SMILES for sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate is C/C([O-])=N\c1cc(/N=N/c2c(O)ccc3ccccc23)c(O)c(S(=O)(=O)O)c1.[Na+].
What is the InChIKey of sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate?
The InChIKey is XENUHPPCUDWMBS-ANVLNOONSA-M. The full InChI is InChI=1S/C18H15N3O6S.Na/c1-10(22)19-12-8-14(18(24)16(9-12)28(25,26)27)20-21-17-13-5-3-2-4-11(13)6-7-15(17)23;/h2-9,23-24H,1H3,(H,19,22)(H,25,26,27);/q;+1/p-1/b21-20+;.
What are the key properties of sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate?
sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate has a molecular weight of 423.38 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate is sourced from PubChem (CID 136736072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).