disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate

C16H14N4Na2O8S2 — CID 122404064

IUPACdisodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate
SMILESC/C([O-])=N\c1ccc(/N=N/c2ccc(/N=C(\C)[O-])c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H16N4O8S2.2Na/c1-9(21)17-13-5-3-11(7-15(13)29(23,24)25)19-20-12-4-6-14(18-10(2)22)16(8-12)30(26,27)28;;/h3-8H,1-2H3,(H,17,21)(H,18,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b20-19+;;
InChIKeySKPKPGLEDMLCMP-LLIZZRELSA-L
MW500.42 g/mol
LogP-4.58
Rot. Bonds6

About disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate

disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate (PubChem CID 122404064) has the molecular formula C16H14N4Na2O8S2 and a molecular weight of 500.42 g/mol. Its IUPAC name is disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate.

Molecular Properties

Compound Namedisodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate
PubChem CID122404064
Molecular FormulaC16H14N4Na2O8S2
Molecular Weight500.42 g/mol
Exact Mass500.00
IUPAC Namedisodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate
SMILESC/C([O-])=N\c1ccc(/N=N/c2ccc(/N=C(\C)[O-])c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].[Na+]
InChIInChI=1S/C16H16N4O8S2.2Na/c1-9(21)17-13-5-3-11(7-15(13)29(23,24)25)19-20-12-4-6-14(18-10(2)22)16(8-12)30(26,27)28;;/h3-8H,1-2H3,(H,17,21)(H,18,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b20-19+;;
InChIKeySKPKPGLEDMLCMP-LLIZZRELSA-L
XLogP-4.58
TPSA204.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 5-4.58
H-Bond Donors ≤ 52
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': '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

2,5-dinitrosobenzenesulfonic acid
CID 129302299
disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate
CID 136825230
2,5-bis(1-pyridin-2-ylethylideneamino)benzenesulfonic acid
CID 139238898
disodium bis(4-[(4-amino-3-sulfophenyl)diazenyl]benzenesulfonate)
CID 141147089
sodium N-[4-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-sulfophenyl]ethanimidate
CID 136736072
4-(aminodiazenyl)benzene-1,2-disulfonic acid
CID 154203032
5-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]-2-[(E)-2-[2-sulfo-4-[[3-sulfo-4-[(E)-2-[2-sulfo-4-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]ethenyl]phenyl]diazenyl]phenyl]ethenyl]benzenesulfonic acid
CID 100952538
disodium;N-[2-[(4,8-disulfonaphthalen-2-yl)diazenyl]-5-[(4-fluoro-6-oxido-1,3,5-triazin-2-yl)amino]phenyl]ethanimidate
CID 101147844
sodium 5-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-[(E)-2-[4-[(2-hydroxy-5-sulfophenyl)diazenyl]-2-sulfophenyl]ethenyl]benzenesulfonic acid
CID 135499455
tetrasodium bis(2-carboxy-4-[[4-[4-[(3-carboxy-4-oxidophenyl)diazenyl]-2-sulfophenyl]-3-sulfophenyl]diazenyl]phenolate)
CID 157284696
5-[(4-ethylphenyl)diazenyl]-2-methylbenzenesulfonic acid
CID 59944397
5-hydroxy-2-[(4-nitrophenyl)diazenyl]benzenesulfonic acid
CID 136981116

Frequently Asked Questions

What is the IUPAC name of disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate?
The IUPAC name of disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate (CID 122404064) is disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate.
What is the SMILES notation for disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate?
The canonical SMILES for disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate is C/C([O-])=N\c1ccc(/N=N/c2ccc(/N=C(\C)[O-])c(S(=O)(=O)O)c2)cc1S(=O)(=O)O.[Na+].[Na+].
What is the InChIKey of disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate?
The InChIKey is SKPKPGLEDMLCMP-LLIZZRELSA-L. The full InChI is InChI=1S/C16H16N4O8S2.2Na/c1-9(21)17-13-5-3-11(7-15(13)29(23,24)25)19-20-12-4-6-14(18-10(2)22)16(8-12)30(26,27)28;;/h3-8H,1-2H3,(H,17,21)(H,18,22)(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2/b20-19+;;.
What are the key properties of disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate?
disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate has a molecular weight of 500.42 g/mol, XLogP of -4.58, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;N-[4-[[4-(1-oxidoethylideneamino)-3-sulfophenyl]diazenyl]-2-sulfophenyl]ethanimidate is sourced from PubChem (CID 122404064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).