7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol

C25H29N9O12S3 — CID 135794674

About 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol

7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol (PubChem CID 135794674) has the molecular formula C25H29N9O12S3 and a molecular weight of 743.76 g/mol. Its IUPAC name is 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol.

Molecular Properties

• Compound Name: 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
• PubChem CID: 135794674
• Molecular Formula: C25H29N9O12S3
• Molecular Weight: 743.76 g/mol
• Exact Mass: 743.11
• IUPAC Name: 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol
• SMILES: Nc1ccc2cc(SOOO)cc(O)c2c1/N=N/c1ccc(Nc2nc(NCCSOOO)nc(N(CCO)CCO)n2)cc1SOOO
• InChI: InChI=1S/C25H29N9O12S3/c26-17-3-1-14-11-16(48-45-42-39)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49-46-43-40)28-24-29-23(27-5-10-47-44-41-38)30-25(31-24)34(6-8-35)7-9-36/h1-4,11-13,35-40H,5-10,26H2,(H2,27,28,29,30,31)/b33-32+
• InChIKey: GJKDEWSRTLZWPT-ULIFNZDWSA-N
• XLogP: 4.60
• TPSA: 293.47 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 24
• Rotatable Bonds: 21
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	743.76
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The IUPAC name of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol (CID 135794674) is 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol.

What is the SMILES notation for 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The canonical SMILES for 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol is Nc1ccc2cc(SOOO)cc(O)c2c1/N=N/c1ccc(Nc2nc(NCCSOOO)nc(N(CCO)CCO)n2)cc1SOOO.

What is the InChIKey of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

The InChIKey is GJKDEWSRTLZWPT-ULIFNZDWSA-N. The full InChI is InChI=1S/C25H29N9O12S3/c26-17-3-1-14-11-16(48-45-42-39)13-19(37)21(14)22(17)33-32-18-4-2-15(12-20(18)49-46-43-40)28-24-29-23(27-5-10-47-44-41-38)30-25(31-24)34(6-8-35)7-9-36/h1-4,11-13,35-40H,5-10,26H2,(H2,27,28,29,30,31)/b33-32+.

What are the key properties of 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol?

7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol has a molecular weight of 743.76 g/mol, XLogP of 4.60, 21 rotatable bonds, 9 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-8-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-(trioxidanylsulfanyl)ethylamino]-1,3,5-triazin-2-yl]amino]-2-(trioxidanylsulfanyl)phenyl]diazenyl]-3-(trioxidanylsulfanyl)naphthalen-1-ol is sourced from PubChem (CID 135794674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).