3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

C30H26N8O13S4 — CID 143475767

IUPAC3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N)c(N)c5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c1
InChIInChI=1S/C30H26N8O13S4/c31-17-5-8-21(20(32)11-17)37-35-18-6-3-14(22(12-18)52(40,41)42)1-2-15-4-7-19(13-23(15)53(43,44)45)36-38-29-25(55(49,50)51)10-16-9-24(54(46,47)48)27(33)28(34)26(16)30(29)39/h1-13,39H,31-34H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b2-1+,37-35+,38-36+
InChIKeySXBPPHLVSAHJGG-PEMJMZPSSA-N
MW834.85 g/mol
LogP4.86
Rot. Bonds10

About 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid

3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 143475767) has the molecular formula C30H26N8O13S4 and a molecular weight of 834.85 g/mol. Its IUPAC name is 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID143475767
Molecular FormulaC30H26N8O13S4
Molecular Weight834.85 g/mol
Exact Mass834.05
IUPAC Name3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
SMILESNc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N)c(N)c5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c1
InChIInChI=1S/C30H26N8O13S4/c31-17-5-8-21(20(32)11-17)37-35-18-6-3-14(22(12-18)52(40,41)42)1-2-15-4-7-19(13-23(15)53(43,44)45)36-38-29-25(55(49,50)51)10-16-9-24(54(46,47)48)27(33)28(34)26(16)30(29)39/h1-13,39H,31-34H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b2-1+,37-35+,38-36+
InChIKeySXBPPHLVSAHJGG-PEMJMZPSSA-N
XLogP4.86
TPSA391.23 Ų
H-Bond Donors9
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.85
LogP ≤ 54.86
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 148671111
5-amino-3-[(4-aminophenyl)diazenyl]-6-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 147506897
tetrasodium;4-amino-3-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfonatophenyl]ethenyl]-3-sulfonatophenyl]diazenyl]-5-hydroxy-6-phenyldiazenylnaphthalene-2,7-disulfonate
CID 135571041
CID 170854187
CID 170854187
CID 170854290
CID 170854290
6-[(2,4-diaminophenyl)diazenyl]-3-[[4-[(2,4-diaminophenyl)diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136917429
4-amino-3,6-bis[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135437239
4-amino-3-[[4-[(4-amino-2-hydroxyphenyl)diazenyl]phenyl]diazenyl]-5-hydroxy-6-[(4-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853970
4-amino-3,6-bis[[4-[(2,4-diamino-5-sulfophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 135848712
4-amino-3-[[4-[4-[(2,4-diaminophenyl)diazenyl]phenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 136714800
CID 170844336
CID 170844336
disodium;4-[[4-[[8-amino-1-hydroxy-7-[[4-[(4-oxidophenyl)diazenyl]phenyl]diazenyl]-3,6-disulfonaphthalen-2-yl]diazenyl]phenyl]diazenyl]phenolate
CID 136785089

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid (CID 143475767) is 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is Nc1ccc(/N=N/c2ccc(/C=C/c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N)c(N)c5c4O)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)c(N)c1.
What is the InChIKey of 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is SXBPPHLVSAHJGG-PEMJMZPSSA-N. The full InChI is InChI=1S/C30H26N8O13S4/c31-17-5-8-21(20(32)11-17)37-35-18-6-3-14(22(12-18)52(40,41)42)1-2-15-4-7-19(13-23(15)53(43,44)45)36-38-29-25(55(49,50)51)10-16-9-24(54(46,47)48)27(33)28(34)26(16)30(29)39/h1-13,39H,31-34H2,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b2-1+,37-35+,38-36+.
What are the key properties of 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid?
3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 834.85 g/mol, XLogP of 4.86, 10 rotatable bonds, 9 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-6-[[4-[(E)-2-[4-[(2,4-diaminophenyl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 143475767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).