tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

C32H25Cl2N15Na4O15S4 — CID 135853733

About tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate

tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate (PubChem CID 135853733) has the molecular formula C32H25Cl2N15Na4O15S4 and a molecular weight of 1150.78 g/mol. Its IUPAC name is tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate.

Molecular Properties

• Compound Name: tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
• PubChem CID: 135853733
• Molecular Formula: C32H25Cl2N15Na4O15S4
• Molecular Weight: 1150.78 g/mol
• Exact Mass: 1148.95
• IUPAC Name: tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate
• SMILES: Nc1c(/N=N/c2cc(Nc3nc(Cl)nc(NCCO)n3)ccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3cc(Nc4nc(Cl)nc(NCCO)n4)ccc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C32H29Cl2N15O15S4.4Na/c33-27-40-29(36-5-7-50)44-31(42-27)38-14-1-3-18(65(53,54)55)16(11-14)46-48-24-20(67(59,60)61)9-13-10-21(68(62,63)64)25(26(52)22(13)23(24)35)49-47-17-12-15(2-4-19(17)66(56,57)58)39-32-43-28(34)41-30(45-32)37-6-8-51;;;;/h1-4,9-12,50-52H,5-8,35H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,36,38,40,42,44)(H2,37,39,41,43,45);;;;/q;4*+1/p-4/b48-46+,49-47+
• InChIKey: UQCXKZQVPUKQFJ-XOKTVSOFSA-J
• XLogP: -9.44
• TPSA: 490.41 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1150.78
LogP ≤ 5	-9.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?

The IUPAC name of tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate (CID 135853733) is tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate.

What is the SMILES notation for tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?

The canonical SMILES for tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate is Nc1c(/N=N/c2cc(Nc3nc(Cl)nc(NCCO)n3)ccc2S(=O)(=O)[O-])c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(/N=N/c3cc(Nc4nc(Cl)nc(NCCO)n4)ccc3S(=O)(=O)[O-])c(O)c12.[Na+].[Na+].[Na+].[Na+].

What is the InChIKey of tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?

The InChIKey is UQCXKZQVPUKQFJ-XOKTVSOFSA-J. The full InChI is InChI=1S/C32H29Cl2N15O15S4.4Na/c33-27-40-29(36-5-7-50)44-31(42-27)38-14-1-3-18(65(53,54)55)16(11-14)46-48-24-20(67(59,60)61)9-13-10-21(68(62,63)64)25(26(52)22(13)23(24)35)49-47-17-12-15(2-4-19(17)66(56,57)58)39-32-43-28(34)41-30(45-32)37-6-8-51;;;;/h1-4,9-12,50-52H,5-8,35H2,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)(H2,36,38,40,42,44)(H2,37,39,41,43,45);;;;/q;4*+1/p-4/b48-46+,49-47+;;;;.

What are the key properties of tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate?

tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate has a molecular weight of 1150.78 g/mol, XLogP of -9.44, 18 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for tetrasodium;4-amino-3,6-bis[[5-[[4-chloro-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonate is sourced from PubChem (CID 135853733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).