2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid

C44H46N10O15S3 — CID 158424859

About 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid

2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid (PubChem CID 158424859) has the molecular formula C44H46N10O15S3 and a molecular weight of 1051.11 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid
• PubChem CID: 158424859
• Molecular Formula: C44H46N10O15S3
• Molecular Weight: 1051.11 g/mol
• Exact Mass: 1050.23
• IUPAC Name: 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid
• SMILES: C=C(OO)C(Nc1nc(Cc2ccccc2S(=O)(=O)O)nc(Nc2ccc(/C=C/c3ccc(Cc4nc(Nc5cccc(S(=O)(=O)O)c5)nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)O)cc2)n1)C(=O)O
• InChI: InChI=1S/C44H46N10O15S3/c1-25(55)23-54(24-26(2)56)44-50-37(47-42(53-44)46-33-8-6-9-34(22-33)70(60,61)62)20-29-12-16-30(36(19-29)72(66,67)68)15-11-28-13-17-32(18-14-28)45-41-48-38(21-31-7-4-5-10-35(31)71(63,64)65)49-43(52-41)51-39(40(57)58)27(3)69-59/h4-19,22,25-26,39,55-56,59H,3,20-21,23-24H2,1-2H3,(H,57,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,46,47,50,53)(H2,45,48,49,51,52)/b15-11+
• InChIKey: PBEXMHCFLMSGOL-RVDMUPIBSA-N
• XLogP: 4.07
• TPSA: 387.00 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.11
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid?

The IUPAC name of 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid (CID 158424859) is 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid.

What is the SMILES notation for 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid?

The canonical SMILES for 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid is C=C(OO)C(Nc1nc(Cc2ccccc2S(=O)(=O)O)nc(Nc2ccc(/C=C/c3ccc(Cc4nc(Nc5cccc(S(=O)(=O)O)c5)nc(N(CC(C)O)CC(C)O)n4)cc3S(=O)(=O)O)cc2)n1)C(=O)O.

What is the InChIKey of 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid?

The InChIKey is PBEXMHCFLMSGOL-RVDMUPIBSA-N. The full InChI is InChI=1S/C44H46N10O15S3/c1-25(55)23-54(24-26(2)56)44-50-37(47-42(53-44)46-33-8-6-9-34(22-33)70(60,61)62)20-29-12-16-30(36(19-29)72(66,67)68)15-11-28-13-17-32(18-14-28)45-41-48-38(21-31-7-4-5-10-35(31)71(63,64)65)49-43(52-41)51-39(40(57)58)27(3)69-59/h4-19,22,25-26,39,55-56,59H,3,20-21,23-24H2,1-2H3,(H,57,58)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,46,47,50,53)(H2,45,48,49,51,52)/b15-11+.

What are the key properties of 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid?

2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid has a molecular weight of 1051.11 g/mol, XLogP of 4.07, 23 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(E)-2-[4-[[4-[bis(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2-sulfophenyl]ethenyl]anilino]-6-[(2-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-3-hydroperoxybut-3-enoic acid is sourced from PubChem (CID 158424859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).