2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid

C29H20ClN9O12S4 — CID 11970962

IUPAC2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
SMILESNc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c3cc(S(=O)(=O)O)ccc23)n1
InChIInChI=1S/C29H20ClN9O12S4/c30-27-33-28(31)35-29(34-27)32-21-6-7-23(19-11-14(52(40,41)42)1-4-17(19)21)37-36-22-8-9-24(20-12-15(53(43,44)45)2-5-18(20)22)38-39-25-13-16(54(46,47)48)3-10-26(25)55(49,50)51/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35)/b37-36+,39-38+
InChIKeyRJCHVGOGCYBMCT-DVQJGIKISA-N
MW850.25 g/mol
LogP5.97
Rot. Bonds10

About 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid

2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid (PubChem CID 11970962) has the molecular formula C29H20ClN9O12S4 and a molecular weight of 850.25 g/mol. Its IUPAC name is 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid.

Molecular Properties

Compound Name2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
PubChem CID11970962
Molecular FormulaC29H20ClN9O12S4
Molecular Weight850.25 g/mol
Exact Mass848.98
IUPAC Name2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
SMILESNc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c3cc(S(=O)(=O)O)ccc23)n1
InChIInChI=1S/C29H20ClN9O12S4/c30-27-33-28(31)35-29(34-27)32-21-6-7-23(19-11-14(52(40,41)42)1-4-17(19)21)37-36-22-8-9-24(20-12-15(53(43,44)45)2-5-18(20)22)38-39-25-13-16(54(46,47)48)3-10-26(25)55(49,50)51/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35)/b37-36+,39-38+
InChIKeyRJCHVGOGCYBMCT-DVQJGIKISA-N
XLogP5.97
TPSA343.64 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500850.25
LogP ≤ 55.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

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

CID 131883720
CID 131883720
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-(methylsulfamoyl)benzenesulfonic acid
CID 89318529
2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]benzene-1,4-disulfonic acid
CID 89224120
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
7-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]phenyl]diazenyl]-2-methylphenyl]diazenyl]naphthalene-1,3,5-trisulfonic acid
CID 102240210
2-amino-4-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 89226276
2-[[4-[(4-methylphenyl)diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid
CID 89345714
5-amino-3-[[5-[[4,6-bis(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-6-[[5-[[4-chloro-6-(2-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 177460697
2-[[2-amino-6-[[4-[[6-amino-5-[(2,5-disulfophenyl)diazenyl]-2-pyridinyl]amino]-6-hydroxy-1,3,5-triazin-2-yl]amino]-3-pyridinyl]diazenyl]benzene-1,4-disulfonic acid
CID 136607811
6-amino-5-[[5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-[(4-ethenylsulfonylphenyl)diazenyl]-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136988034
3-amino-4-[[5-[[4-chloro-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 23399330
4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-2-methyl-5-[[4-(2-sulfooxyethylsulfonyl)phenyl]diazenyl]benzenesulfonic acid
CID 89159828

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The IUPAC name of 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid (CID 11970962) is 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid.
What is the SMILES notation for 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The canonical SMILES for 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid is Nc1nc(Cl)nc(Nc2ccc(/N=N/c3ccc(/N=N/c4cc(S(=O)(=O)O)ccc4S(=O)(=O)O)c4cc(S(=O)(=O)O)ccc34)c3cc(S(=O)(=O)O)ccc23)n1.
What is the InChIKey of 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
The InChIKey is RJCHVGOGCYBMCT-DVQJGIKISA-N. The full InChI is InChI=1S/C29H20ClN9O12S4/c30-27-33-28(31)35-29(34-27)32-21-6-7-23(19-11-14(52(40,41)42)1-4-17(19)21)37-36-22-8-9-24(20-12-15(53(43,44)45)2-5-18(20)22)38-39-25-13-16(54(46,47)48)3-10-26(25)55(49,50)51/h1-13H,(H,40,41,42)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H3,31,32,33,34,35)/b37-36+,39-38+.
What are the key properties of 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid?
2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid has a molecular weight of 850.25 g/mol, XLogP of 5.97, 10 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-7-sulfonaphthalen-1-yl]diazenyl]benzene-1,4-disulfonic acid is sourced from PubChem (CID 11970962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).