2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate

C29H32N12O7S2-2 — CID 58868070

About 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate

2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate (PubChem CID 58868070) has the molecular formula C29H32N12O7S2-2 and a molecular weight of 724.79 g/mol. Its IUPAC name is 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate.

Molecular Properties

• Compound Name: 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate
• PubChem CID: 58868070
• Molecular Formula: C29H32N12O7S2-2
• Molecular Weight: 724.79 g/mol
• Exact Mass: 724.20
• IUPAC Name: 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate
• SMILES: Nc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCCCC2)n1
• InChI: InChI=1S/C29H34N12O7S2/c30-24-34-26(38-28(36-24)40-10-2-1-3-11-40)32-20-8-6-18(22(16-20)49(42,43)44)4-5-19-7-9-21(17-23(19)50(45,46)47)33-27-35-25(31)37-29(39-27)41-12-14-48-15-13-41/h4-9,16-17H,1-3,10-15H2,(H,42,43,44)(H,45,46,47)(H3,30,32,34,36,38)(H3,31,33,35,37,39)/p-2/b5-4+
• InChIKey: VDDCBGRASZOLEY-SNAWJCMRSA-L
• XLogP: 1.51
• TPSA: 283.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.79
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The IUPAC name of 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate (CID 58868070) is 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate.

What is the SMILES notation for 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The canonical SMILES for 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate is Nc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(N)nc(N5CCOCC5)n4)cc3S(=O)(=O)[O-])c(S(=O)(=O)[O-])c2)nc(N2CCCCC2)n1.

What is the InChIKey of 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate?

The InChIKey is VDDCBGRASZOLEY-SNAWJCMRSA-L. The full InChI is InChI=1S/C29H34N12O7S2/c30-24-34-26(38-28(36-24)40-10-2-1-3-11-40)32-20-8-6-18(22(16-20)49(42,43)44)4-5-19-7-9-21(17-23(19)50(45,46)47)33-27-35-25(31)37-29(39-27)41-12-14-48-15-13-41/h4-9,16-17H,1-3,10-15H2,(H,42,43,44)(H,45,46,47)(H3,30,32,34,36,38)(H3,31,33,35,37,39)/p-2/b5-4+.

What are the key properties of 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate?

2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate has a molecular weight of 724.79 g/mol, XLogP of 1.51, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-2-[4-[(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-2-sulfonatophenyl]ethenyl]-5-[(4-amino-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]benzenesulfonate is sourced from PubChem (CID 58868070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).