7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

C27H19ClN8O13S4 — CID 101196418

IUPAC7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESCN(c1ccc(S(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c(N=C=O)c2)n1
InChIInChI=1S/C27H19ClN8O13S4/c1-36(16-3-5-17(6-4-16)50(38,39)40)27-32-25(28)31-26(33-27)30-15-2-7-20(21(10-15)29-13-37)34-35-22-12-19-14(9-24(22)53(47,48)49)8-18(51(41,42)43)11-23(19)52(44,45)46/h2-12H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,30,31,32,33)/b35-34+
InChIKeySVRKMSBXMSCPGS-XAHDOWKMSA-N
MW827.21 g/mol
LogP4.56
Rot. Bonds11

About 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid

7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (PubChem CID 101196418) has the molecular formula C27H19ClN8O13S4 and a molecular weight of 827.21 g/mol. Its IUPAC name is 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.

Molecular Properties

Compound Name7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
PubChem CID101196418
Molecular FormulaC27H19ClN8O13S4
Molecular Weight827.21 g/mol
Exact Mass825.96
IUPAC Name7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid
SMILESCN(c1ccc(S(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c(N=C=O)c2)n1
InChIInChI=1S/C27H19ClN8O13S4/c1-36(16-3-5-17(6-4-16)50(38,39)40)27-32-25(28)31-26(33-27)30-15-2-7-20(21(10-15)29-13-37)34-35-22-12-19-14(9-24(22)53(47,48)49)8-18(51(41,42)43)11-23(19)52(44,45)46/h2-12H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,30,31,32,33)/b35-34+
InChIKeySVRKMSBXMSCPGS-XAHDOWKMSA-N
XLogP4.56
TPSA325.57 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.21
LogP ≤ 54.56
H-Bond Donors ≤ 55
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The IUPAC name of 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid (CID 101196418) is 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid.
What is the SMILES notation for 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The canonical SMILES for 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is CN(c1ccc(S(=O)(=O)O)cc1)c1nc(Cl)nc(Nc2ccc(/N=N/c3cc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4cc3S(=O)(=O)O)c(N=C=O)c2)n1.
What is the InChIKey of 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
The InChIKey is SVRKMSBXMSCPGS-XAHDOWKMSA-N. The full InChI is InChI=1S/C27H19ClN8O13S4/c1-36(16-3-5-17(6-4-16)50(38,39)40)27-32-25(28)31-26(33-27)30-15-2-7-20(21(10-15)29-13-37)34-35-22-12-19-14(9-24(22)53(47,48)49)8-18(51(41,42)43)11-23(19)52(44,45)46/h2-12H,1H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,30,31,32,33)/b35-34+.
What are the key properties of 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid?
7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid has a molecular weight of 827.21 g/mol, XLogP of 4.56, 11 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[[4-chloro-6-(N-methyl-4-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-isocyanatophenyl]diazenyl]naphthalene-1,3,6-trisulfonic acid is sourced from PubChem (CID 101196418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).