4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

C47H44Cl2N16O18S5 — CID 20764551

About 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid

4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (PubChem CID 20764551) has the molecular formula C47H44Cl2N16O18S5 and a molecular weight of 1352.20 g/mol. Its IUPAC name is 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

Molecular Properties

• Compound Name: 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• PubChem CID: 20764551
• Molecular Formula: C47H44Cl2N16O18S5
• Molecular Weight: 1352.20 g/mol
• Exact Mass: 1350.10
• IUPAC Name: 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
• SMILES: COc1cc(NNc2ccc3c(S(=O)(=O)O)cccc3c2SOOO)c(NC(C)=O)cc1Nc1nc(Cl)nc(NCCN2CCN(c3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(/N=N/c6ccccc6S(=O)(=O)O)c(O)c45)n3)CC2)n1
• InChI: InChI=1S/C47H44Cl2N16O18S5/c1-23(66)51-30-21-32(34(79-2)22-31(30)62-61-29-11-10-26-27(41(29)85-83-81-69)6-5-9-36(26)87(73,74)75)52-45-55-42(48)54-44(58-45)50-12-13-64-14-16-65(17-15-64)47-57-43(49)56-46(59-47)53-33-20-25(86(70,71)72)18-24-19-35(84-82-80-68)39(40(67)38(24)33)63-60-28-7-3-4-8-37(28)88(76,77)78/h3-11,18-22,61-62,67-69H,12-17H2,1-2H3,(H,51,66)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,53,56,57,59)(H2,50,52,54,55,58)/b63-60+
• InChIKey: QZJNDVMVTCHMRN-GATRAULFSA-N
• XLogP: 8.51
• TPSA: 467.74 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1352.20
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The IUPAC name of 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid (CID 20764551) is 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid.

What is the SMILES notation for 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The canonical SMILES for 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is COc1cc(NNc2ccc3c(S(=O)(=O)O)cccc3c2SOOO)c(NC(C)=O)cc1Nc1nc(Cl)nc(NCCN2CCN(c3nc(Cl)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(/N=N/c6ccccc6S(=O)(=O)O)c(O)c45)n3)CC2)n1.

What is the InChIKey of 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

The InChIKey is QZJNDVMVTCHMRN-GATRAULFSA-N. The full InChI is InChI=1S/C47H44Cl2N16O18S5/c1-23(66)51-30-21-32(34(79-2)22-31(30)62-61-29-11-10-26-27(41(29)85-83-81-69)6-5-9-36(26)87(73,74)75)52-45-55-42(48)54-44(58-45)50-12-13-64-14-16-65(17-15-64)47-57-43(49)56-46(59-47)53-33-20-25(86(70,71)72)18-24-19-35(84-82-80-68)39(40(67)38(24)33)63-60-28-7-3-4-8-37(28)88(76,77)78/h3-11,18-22,61-62,67-69H,12-17H2,1-2H3,(H,51,66)(H,70,71,72)(H,73,74,75)(H,76,77,78)(H,53,56,57,59)(H2,50,52,54,55,58)/b63-60+.

What are the key properties of 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid?

4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid has a molecular weight of 1352.20 g/mol, XLogP of 8.51, 25 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid is sourced from PubChem (CID 20764551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).