4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

C27H26N2O8S2 — CID 3022428

IUPAC4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCCC(C)(C)c1ccc(Oc2ccccc2/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1
InChIInChI=1S/C27H26N2O8S2/c1-4-27(2,3)18-9-11-19(12-10-18)37-23-8-6-5-7-22(23)28-29-25-24(39(34,35)36)16-17-15-20(38(31,32)33)13-14-21(17)26(25)30/h5-16,30H,4H2,1-3H3,(H,31,32,33)(H,34,35,36)/b29-28+
InChIKeyNIDHMNAVSFHPCV-ZQHSETAFSA-N
MW570.65 g/mol
LogP6.93
Rot. Bonds8

About 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid

4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 3022428) has the molecular formula C27H26N2O8S2 and a molecular weight of 570.65 g/mol. Its IUPAC name is 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID3022428
Molecular FormulaC27H26N2O8S2
Molecular Weight570.65 g/mol
Exact Mass570.11
IUPAC Name4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
SMILESCCC(C)(C)c1ccc(Oc2ccccc2/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1
InChIInChI=1S/C27H26N2O8S2/c1-4-27(2,3)18-9-11-19(12-10-18)37-23-8-6-5-7-22(23)28-29-25-24(39(34,35)36)16-17-15-20(38(31,32)33)13-14-21(17)26(25)30/h5-16,30H,4H2,1-3H3,(H,31,32,33)(H,34,35,36)/b29-28+
InChIKeyNIDHMNAVSFHPCV-ZQHSETAFSA-N
XLogP6.93
TPSA162.92 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.65
LogP ≤ 56.93
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 163411937
disodium;5-hydroxy-7-sulfo-6-[(2-sulfonatophenyl)diazenyl]naphthalene-2-sulfonate
CID 136882093
3-[(5-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 135966889
4-hydroxy-7-[[5-hydroxy-6-[(2-methoxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-methoxy-5-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136756806
CID 137212525
CID 137212525
4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136880360
sodium 6-hydroxy-5-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135421994
2-NITROSO-1-NAPHTHOL-3,6-DISULFONIC ACID, DISODIUM SALT
CID 126959684
7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 165363660
3-[[4-[4-[(7-amino-2-hydroxynaphthalen-1-yl)diazenyl]-3-methoxyphenyl]-2-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136814830
3-hydroxy-4-[[2-(trifluoromethyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136829688
disodium;3-[(2,4-dinitrophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 137140608

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid (CID 3022428) is 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid is CCC(C)(C)c1ccc(Oc2ccccc2/N=N/c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc3c2O)cc1.
What is the InChIKey of 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is NIDHMNAVSFHPCV-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H26N2O8S2/c1-4-27(2,3)18-9-11-19(12-10-18)37-23-8-6-5-7-22(23)28-29-25-24(39(34,35)36)16-17-15-20(38(31,32)33)13-14-21(17)26(25)30/h5-16,30H,4H2,1-3H3,(H,31,32,33)(H,34,35,36)/b29-28+.
What are the key properties of 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid?
4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 570.65 g/mol, XLogP of 6.93, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[2-[4-(2-methylbutan-2-yl)phenoxy]phenyl]diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 3022428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).