tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate

C40H30N10Na4O15S5 — CID 137271540

About tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate

tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate (PubChem CID 137271540) has the molecular formula C40H30N10Na4O15S5 and a molecular weight of 1143.03 g/mol. Its IUPAC name is tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
• PubChem CID: 137271540
• Molecular Formula: C40H30N10Na4O15S5
• Molecular Weight: 1143.03 g/mol
• Exact Mass: 1142.01
• IUPAC Name: tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate
• SMILES: Cc1cc(Nc2n/c(=N/c3cccc(S(=O)(=O)CCO)c3)[nH]/c(=N/c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])[nH]2)ccc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C40H34N10O15S5.4Na/c1-23-19-25(9-13-31(23)47-49-33-15-14-32(29-12-10-27(21-30(29)33)67(54,55)56)48-50-34-7-2-3-8-36(34)69(60,61)62)42-39-44-38(41-24-5-4-6-26(20-24)66(52,53)18-17-51)45-40(46-39)43-35-22-28(68(57,58)59)11-16-37(35)70(63,64)65;;;;/h2-16,19-22,51H,17-18H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46);;;;/q;4*+1/p-4/b49-47+,50-48+
• InChIKey: FQLPUUPFZOAPRA-ZXKDDXFLSA-J
• XLogP: -7.36
• TPSA: 413.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1143.03
LogP ≤ 5	-7.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?

The IUPAC name of tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate (CID 137271540) is tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate.

What is the SMILES notation for tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?

The canonical SMILES for tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate is Cc1cc(Nc2n/c(=N/c3cccc(S(=O)(=O)CCO)c3)[nH]/c(=N/c3cc(S(=O)(=O)[O-])ccc3S(=O)(=O)[O-])[nH]2)ccc1/N=N/c1ccc(/N=N/c2ccccc2S(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc12.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?

The InChIKey is FQLPUUPFZOAPRA-ZXKDDXFLSA-J. The full InChI is InChI=1S/C40H34N10O15S5.4Na/c1-23-19-25(9-13-31(23)47-49-33-15-14-32(29-12-10-27(21-30(29)33)67(54,55)56)48-50-34-7-2-3-8-36(34)69(60,61)62)42-39-44-38(41-24-5-4-6-26(20-24)66(52,53)18-17-51)45-40(46-39)43-35-22-28(68(57,58)59)11-16-37(35)70(63,64)65;;;;/h2-16,19-22,51H,17-18H2,1H3,(H,54,55,56)(H,57,58,59)(H,60,61,62)(H,63,64,65)(H3,41,42,43,44,45,46);;;;/q;4*+1/p-4/b49-47+,50-48+;;;;.

What are the key properties of tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate?

tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate has a molecular weight of 1143.03 g/mol, XLogP of -7.36, 15 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;2-[[4-[3-(2-hydroxyethylsulfonyl)phenyl]imino-6-[3-methyl-4-[[7-sulfonato-4-[(2-sulfonatophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]-1H-1,3,5-triazin-2-ylidene]amino]benzene-1,4-disulfonate is sourced from PubChem (CID 137271540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).