disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate

C48H34Cl2N16Na2O16S4 — CID 136825230

About disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate

disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate (PubChem CID 136825230) has the molecular formula C48H34Cl2N16Na2O16S4 and a molecular weight of 1336.05 g/mol. Its IUPAC name is disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate.

Molecular Properties

• Compound Name: disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate
• PubChem CID: 136825230
• Molecular Formula: C48H34Cl2N16Na2O16S4
• Molecular Weight: 1336.05 g/mol
• Exact Mass: 1334.04
• IUPAC Name: disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate
• SMILES: C/C([O-])=N\c1ccc(/N=N/c2ccc3c(O)c(Nc4nc(Cl)nc(Nc5ccc(Nc6nc(Cl)nc(Nc7c(S(=O)(=O)O)cc8cc(/N=N/c9ccc(/N=C(\C)[O-])cc9S(=O)(=O)O)ccc8c7O)n6)cc5)n4)c(S(=O)(=O)O)cc3c2)c(S(=O)(=O)O)c1.[Na+].[Na+]
• InChI: InChI=1S/C48H36Cl2N16O16S4.2Na/c1-21(67)51-27-9-13-33(35(19-27)83(71,72)73)65-63-29-7-11-31-23(15-29)17-37(85(77,78)79)39(41(31)69)55-47-59-43(49)57-45(61-47)53-25-3-5-26(6-4-25)54-46-58-44(50)60-48(62-46)56-40-38(86(80,81)82)18-24-16-30(8-12-32(24)42(40)70)64-66-34-14-10-28(52-22(2)68)20-36(34)84(74,75)76;;/h3-20,69-70H,1-2H3,(H,51,67)(H,52,68)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;/q;2*+1/p-2/b65-63+,66-64+
• InChIKey: VCLKBOMRZAVXLQ-RQZCTFRISA-L
• XLogP: 2.70
• TPSA: 503.68 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 18
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1336.05
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate?

The IUPAC name of disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate (CID 136825230) is disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate.

What is the SMILES notation for disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate?

The canonical SMILES for disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate is C/C([O-])=N\c1ccc(/N=N/c2ccc3c(O)c(Nc4nc(Cl)nc(Nc5ccc(Nc6nc(Cl)nc(Nc7c(S(=O)(=O)O)cc8cc(/N=N/c9ccc(/N=C(\C)[O-])cc9S(=O)(=O)O)ccc8c7O)n6)cc5)n4)c(S(=O)(=O)O)cc3c2)c(S(=O)(=O)O)c1.[Na+].[Na+].

What is the InChIKey of disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate?

The InChIKey is VCLKBOMRZAVXLQ-RQZCTFRISA-L. The full InChI is InChI=1S/C48H36Cl2N16O16S4.2Na/c1-21(67)51-27-9-13-33(35(19-27)83(71,72)73)65-63-29-7-11-31-23(15-29)17-37(85(77,78)79)39(41(31)69)55-47-59-43(49)57-45(61-47)53-25-3-5-26(6-4-25)54-46-58-44(50)60-48(62-46)56-40-38(86(80,81)82)18-24-16-30(8-12-32(24)42(40)70)64-66-34-14-10-28(52-22(2)68)20-36(34)84(74,75)76;;/h3-20,69-70H,1-2H3,(H,51,67)(H,52,68)(H,71,72,73)(H,74,75,76)(H,77,78,79)(H,80,81,82)(H2,53,55,57,59,61)(H2,54,56,58,60,62);;/q;2*+1/p-2/b65-63+,66-64+;;.

What are the key properties of disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate?

disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate has a molecular weight of 1336.05 g/mol, XLogP of 2.70, 18 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;N-[4-[[6-[[4-chloro-6-[4-[[4-chloro-6-[[1-hydroxy-6-[[4-(1-oxidoethylideneamino)-2-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-sulfonaphthalen-2-yl]diazenyl]-3-sulfophenyl]ethanimidate is sourced from PubChem (CID 136825230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).