2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

C30H27N5O14S4 — CID 135965426

IUPAC2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NS(C)(=O)=O)ccc3c2O)c(OCCO)cc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C30H27N5O14S4/c1-16-12-24(33-34-28-27(52(43,44)45)14-17-13-18(35-50(2,38)39)6-7-19(17)29(28)37)25(49-11-10-36)15-23(16)32-31-22-9-8-20-21(30(22)53(46,47)48)4-3-5-26(20)51(40,41)42/h3-9,12-15,35-37H,10-11H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b32-31+,34-33+
InChIKeySPJOSYAVMKSNTR-HSBKYFPUSA-N
MW809.83 g/mol
LogP5.32
Rot. Bonds12

About 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid

2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (PubChem CID 135965426) has the molecular formula C30H27N5O14S4 and a molecular weight of 809.83 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.

Molecular Properties

Compound Name2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
PubChem CID135965426
Molecular FormulaC30H27N5O14S4
Molecular Weight809.83 g/mol
Exact Mass809.04
IUPAC Name2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
SMILESCc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NS(C)(=O)=O)ccc3c2O)c(OCCO)cc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O
InChIInChI=1S/C30H27N5O14S4/c1-16-12-24(33-34-28-27(52(43,44)45)14-17-13-18(35-50(2,38)39)6-7-19(17)29(28)37)25(49-11-10-36)15-23(16)32-31-22-9-8-20-21(30(22)53(46,47)48)4-3-5-26(20)51(40,41)42/h3-9,12-15,35-37H,10-11H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b32-31+,34-33+
InChIKeySPJOSYAVMKSNTR-HSBKYFPUSA-N
XLogP5.32
TPSA308.41 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500809.83
LogP ≤ 55.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

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

7-acetamido-3-[[4-[[2,4-bis(2-hydroxyethoxy)phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137230759
7-[[4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 135965419
2-[[6-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid
CID 135466409
7-anilino-3-[[4-[(2,5-dimethyl-4-phenyldiazenylphenyl)diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136995279
3-[[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-5-[2-(2-hydroxypropoxy)propoxy]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137006758
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739
CID 131883295
CID 131883295
3-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 137142815
CID 137206206
CID 137206206
7-acetamido-4-hydroxy-3-[[1-sulfo-8-(2-sulfooxyethylsulfonyl)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 136613962
2-amino-5-[[2,5-bis(2-hydroxyethoxy)-4-[[1-hydroxy-7-(methylamino)-3-sulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]benzene-1,4-disulfonic acid
CID 142060502
4-[[4-[[4-[[4-[[6-[(4-aminophenoxy)methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606729

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The IUPAC name of 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid (CID 135965426) is 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid.
What is the SMILES notation for 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The canonical SMILES for 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is Cc1cc(/N=N/c2c(S(=O)(=O)O)cc3cc(NS(C)(=O)=O)ccc3c2O)c(OCCO)cc1/N=N/c1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O.
What is the InChIKey of 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
The InChIKey is SPJOSYAVMKSNTR-HSBKYFPUSA-N. The full InChI is InChI=1S/C30H27N5O14S4/c1-16-12-24(33-34-28-27(52(43,44)45)14-17-13-18(35-50(2,38)39)6-7-19(17)29(28)37)25(49-11-10-36)15-23(16)32-31-22-9-8-20-21(30(22)53(46,47)48)4-3-5-26(20)51(40,41)42/h3-9,12-15,35-37H,10-11H2,1-2H3,(H,40,41,42)(H,43,44,45)(H,46,47,48)/b32-31+,34-33+.
What are the key properties of 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid?
2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid has a molecular weight of 809.83 g/mol, XLogP of 5.32, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyethoxy)-4-[[1-hydroxy-6-(methanesulfonamido)-3-sulfonaphthalen-2-yl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid is sourced from PubChem (CID 135965426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).