7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

C34H32N6O22S7 — CID 89366402

IUPAC7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1ccc(/N=N/c2cc3ccc(NCS(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c3cc2S(=O)(=O)O)cc1
InChIInChI=1S/C34H32N6O22S7/c41-34(36-24-2-1-3-25(17-24)63(42,43)14-12-61-68(55,56)57)21-4-7-23(8-5-21)37-39-30-16-22-6-10-29(35-20-65(46,47)48)33(27(22)19-32(30)67(52,53)54)40-38-28-11-9-26(18-31(28)66(49,50)51)64(44,45)15-13-62-69(58,59)60/h1-11,16-19,35H,12-15,20H2,(H,36,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b39-37+,40-38+
InChIKeyGDQUFVOIYBKMTO-HVMBLDELSA-N
MW1101.12 g/mol
LogP3.86
Rot. Bonds21

About 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid

7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (PubChem CID 89366402) has the molecular formula C34H32N6O22S7 and a molecular weight of 1101.12 g/mol. Its IUPAC name is 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
PubChem CID89366402
Molecular FormulaC34H32N6O22S7
Molecular Weight1101.12 g/mol
Exact Mass1099.96
IUPAC Name7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
SMILESO=C(Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1ccc(/N=N/c2cc3ccc(NCS(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c3cc2S(=O)(=O)O)cc1
InChIInChI=1S/C34H32N6O22S7/c41-34(36-24-2-1-3-25(17-24)63(42,43)14-12-61-68(55,56)57)21-4-7-23(8-5-21)37-39-30-16-22-6-10-29(35-20-65(46,47)48)33(27(22)19-32(30)67(52,53)54)40-38-28-11-9-26(18-31(28)66(49,50)51)64(44,45)15-13-62-69(58,59)60/h1-11,16-19,35H,12-15,20H2,(H,36,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b39-37+,40-38+
InChIKeyGDQUFVOIYBKMTO-HVMBLDELSA-N
XLogP3.86
TPSA449.16 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds21
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.12
LogP ≤ 53.86
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

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'}

Analyze 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

4-hydroxy-7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613950
4-hydroxy-7-(sulfomethylamino)-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613886
4-hydroxy-7-(sulfomethylamino)-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136613901
4-acetamido-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-2-[[2,4,6-trihydroxy-3,5-bis[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzenesulfonic acid
CID 136607968
2,4-diamino-5-[[3-[[4-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-3-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 21028687
2-[(4-anilinophenyl)diazenyl]-4-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 20571632
4-acetamido-2-[[2,4-diamino-5-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89366390
2-[[2,6-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-pyridinyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366322
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]-5-(2-sulfooxyethylsulfonyl)benzenesulfonic acid
CID 89366408
heptasodium;5-amino-3-[[4-[[3-[[8-amino-1-oxido-3,6-disulfonato-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalen-2-yl]diazenyl]-4-sulfonatophenyl]carbamoyl]phenyl]diazenyl]-4-oxido-6-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonate
CID 101364112
2-[[2,4-diamino-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]-3-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 89366239
8-anilino-7-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-1-sulfonic acid
CID 170552216

Frequently Asked Questions

What is the IUPAC name of 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid (CID 89366402) is 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is O=C(Nc1cccc(S(=O)(=O)CCOS(=O)(=O)O)c1)c1ccc(/N=N/c2cc3ccc(NCS(=O)(=O)O)c(/N=N/c4ccc(S(=O)(=O)CCOS(=O)(=O)O)cc4S(=O)(=O)O)c3cc2S(=O)(=O)O)cc1.
What is the InChIKey of 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is GDQUFVOIYBKMTO-HVMBLDELSA-N. The full InChI is InChI=1S/C34H32N6O22S7/c41-34(36-24-2-1-3-25(17-24)63(42,43)14-12-61-68(55,56)57)21-4-7-23(8-5-21)37-39-30-16-22-6-10-29(35-20-65(46,47)48)33(27(22)19-32(30)67(52,53)54)40-38-28-11-9-26(18-31(28)66(49,50)51)64(44,45)15-13-62-69(58,59)60/h1-11,16-19,35H,12-15,20H2,(H,36,41)(H,46,47,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60)/b39-37+,40-38+.
What are the key properties of 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid?
7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1101.12 g/mol, XLogP of 3.86, 21 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(sulfomethylamino)-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]-8-[[2-sulfo-4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 89366402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).