2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

C24H36N12O10S2 — CID 58764854

About 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid

2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (PubChem CID 58764854) has the molecular formula C24H36N12O10S2 and a molecular weight of 716.76 g/mol. Its IUPAC name is 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
• PubChem CID: 58764854
• Molecular Formula: C24H36N12O10S2
• Molecular Weight: 716.76 g/mol
• Exact Mass: 716.21
• IUPAC Name: 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid
• SMILES: O=S(=O)(O)CCNc1nc(Nc2cccc(Nc3nc(/N=C\CSOOO)nc(N(CCO)CCO)n3)c2)nc(NC(CO)CCO)n1
• InChI: InChI=1S/C24H36N12O10S2/c37-9-4-18(15-40)29-22-31-19(26-6-13-48(42,43)44)30-21(33-22)27-16-2-1-3-17(14-16)28-23-32-20(25-5-12-47-46-45-41)34-24(35-23)36(7-10-38)8-11-39/h1-3,5,14,18,37-41H,4,6-13,15H2,(H,42,43,44)(H,28,32,34,35)(H3,26,27,29,30,31,33)/b25-5-
• InChIKey: AIUKPZKNDQRAAP-FISMNSNESA-N
• XLogP: -0.44
• TPSA: 315.04 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 22
• Rotatable Bonds: 23
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	716.76
LogP ≤ 5	-0.44
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid (CID 58764854) is 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is O=S(=O)(O)CCNc1nc(Nc2cccc(Nc3nc(/N=C\CSOOO)nc(N(CCO)CCO)n3)c2)nc(NC(CO)CCO)n1.

What is the InChIKey of 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

The InChIKey is AIUKPZKNDQRAAP-FISMNSNESA-N. The full InChI is InChI=1S/C24H36N12O10S2/c37-9-4-18(15-40)29-22-31-19(26-6-13-48(42,43)44)30-21(33-22)27-16-2-1-3-17(14-16)28-23-32-20(25-5-12-47-46-45-41)34-24(35-23)36(7-10-38)8-11-39/h1-3,5,14,18,37-41H,4,6-13,15H2,(H,42,43,44)(H,28,32,34,35)(H3,26,27,29,30,31,33)/b25-5-.

What are the key properties of 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid?

2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid has a molecular weight of 716.76 g/mol, XLogP of -0.44, 23 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[[4-[bis(2-hydroxyethyl)amino]-6-[(Z)-2-(trioxidanylsulfanyl)ethylideneamino]-1,3,5-triazin-2-yl]amino]anilino]-6-(1,4-dihydroxybutan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanesulfonic acid is sourced from PubChem (CID 58764854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).