5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

C51H40I4N14O24S4-2 — CID 58729948

About 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid

5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (PubChem CID 58729948) has the molecular formula C51H40I4N14O24S4-2 and a molecular weight of 1868.84 g/mol. Its IUPAC name is 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• PubChem CID: 58729948
• Molecular Formula: C51H40I4N14O24S4-2
• Molecular Weight: 1868.84 g/mol
• Exact Mass: 1867.74
• IUPAC Name: 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid
• SMILES: CC1=NC(Nc2ccc(Nc3nc(C)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(NNC6=CC(C(=O)O)=CC(C(=O)O)C6)c(O)c45)n3)cc2C(=O)O)NC(N([I-]I)c2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(O[I-]I)c23)=N1
• InChI: InChI=1S/C51H40I4N14O24S4/c1-18-56-48(63-49(57-18)62-33-16-29(96(83,84)85)11-20-13-35(94-92-90-81)39(41(70)37(20)33)67-65-27-7-22(43(71)72)5-23(8-27)44(73)74)60-26-3-4-32(31(15-26)47(79)80)61-50-58-19(2)59-51(64-50)69(54-52)34-17-30(97(86,87)88)12-21-14-36(95-93-91-82)40(42(38(21)34)89-55-53)68-66-28-9-24(45(75)76)6-25(10-28)46(77)78/h3-7,9-17,23,50,61,65,67,70,81-82H,8H2,1-2H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,58,59,64)(H,83,84,85)(H,86,87,88)(H2,56,57,60,62,63)/q-2/b68-66+
• InChIKey: GYURVLWTOGVLRC-IZTNBWGKSA-N
• XLogP: 3.12
• TPSA: 565.61 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 33
• Rotatable Bonds: 28
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1868.84
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	33

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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid (CID 58729948) is 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is CC1=NC(Nc2ccc(Nc3nc(C)nc(Nc4cc(S(=O)(=O)O)cc5cc(SOOO)c(NNC6=CC(C(=O)O)=CC(C(=O)O)C6)c(O)c45)n3)cc2C(=O)O)NC(N([I-]I)c2cc(S(=O)(=O)O)cc3cc(SOOO)c(/N=N/c4cc(C(=O)O)cc(C(=O)O)c4)c(O[I-]I)c23)=N1.

What is the InChIKey of 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

The InChIKey is GYURVLWTOGVLRC-IZTNBWGKSA-N. The full InChI is InChI=1S/C51H40I4N14O24S4/c1-18-56-48(63-49(57-18)62-33-16-29(96(83,84)85)11-20-13-35(94-92-90-81)39(41(70)37(20)33)67-65-27-7-22(43(71)72)5-23(8-27)44(73)74)60-26-3-4-32(31(15-26)47(79)80)61-50-58-19(2)59-51(64-50)69(54-52)34-17-30(97(86,87)88)12-21-14-36(95-93-91-82)40(42(38(21)34)89-55-53)68-66-28-9-24(45(75)76)6-25(10-28)46(77)78/h3-7,9-17,23,50,61,65,67,70,81-82H,8H2,1-2H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,58,59,64)(H,83,84,85)(H,86,87,88)(H2,56,57,60,62,63)/q-2/b68-66+.

What are the key properties of 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid?

5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 1868.84 g/mol, XLogP of 3.12, 28 rotatable bonds, 16 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[8-[[2-[2-carboxy-4-[[4-[[7-[2-(3,5-dicarboxycyclohexa-1,3-dien-1-yl)hydrazinyl]-8-hydroxy-3-sulfo-6-(trioxidanylsulfanyl)naphthalen-1-yl]amino]-6-methyl-1,3,5-triazin-2-yl]amino]anilino]-4-methyl-1,2-dihydro-1,3,5-triazin-6-yl]-iodoiodanuidylamino]-1-iodoiodanuidyloxy-6-sulfo-3-(trioxidanylsulfanyl)naphthalen-2-yl]diazenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 58729948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).