2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

C44H44N12O15S2 — CID 142049697

About 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid

2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid (PubChem CID 142049697) has the molecular formula C44H44N12O15S2 and a molecular weight of 1045.04 g/mol. Its IUPAC name is 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
• PubChem CID: 142049697
• Molecular Formula: C44H44N12O15S2
• Molecular Weight: 1045.04 g/mol
• Exact Mass: 1044.25
• IUPAC Name: 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid
• SMILES: O=C(O)CC(Nc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NC(CC(=O)O)C(=O)O)nc(N(CCO)c5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)O)c2)nc(N(CCO)c2ccccc2)n1)C(=O)O
• InChI: InChI=1S/C44H44N12O15S2/c57-19-17-55(29-7-3-1-4-8-29)43-51-39(49-41(53-43)47-31(37(63)64)23-35(59)60)45-27-15-13-25(33(21-27)72(67)68)11-12-26-14-16-28(22-34(26)73(69,70)71)46-40-50-42(48-32(38(65)66)24-36(61)62)54-44(52-40)56(18-20-58)30-9-5-2-6-10-30/h1-16,21-22,31-32,57-58H,17-20,23-24H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70,71)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b12-11+
• InChIKey: DOZJSLDKSJPLKJ-VAWYXSNFSA-N
• XLogP: 3.48
• TPSA: 413.27 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 26
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1045.04
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', '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-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?

The IUPAC name of 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid (CID 142049697) is 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid.

What is the SMILES notation for 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?

The canonical SMILES for 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid is O=C(O)CC(Nc1nc(Nc2ccc(/C=C/c3ccc(Nc4nc(NC(CC(=O)O)C(=O)O)nc(N(CCO)c5ccccc5)n4)cc3S(=O)(=O)O)c(S(=O)O)c2)nc(N(CCO)c2ccccc2)n1)C(=O)O.

What is the InChIKey of 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?

The InChIKey is DOZJSLDKSJPLKJ-VAWYXSNFSA-N. The full InChI is InChI=1S/C44H44N12O15S2/c57-19-17-55(29-7-3-1-4-8-29)43-51-39(49-41(53-43)47-31(37(63)64)23-35(59)60)45-27-15-13-25(33(21-27)72(67)68)11-12-26-14-16-28(22-34(26)73(69,70)71)46-40-50-42(48-32(38(65)66)24-36(61)62)54-44(52-40)56(18-20-58)30-9-5-2-6-10-30/h1-16,21-22,31-32,57-58H,17-20,23-24H2,(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70,71)(H2,45,47,49,51,53)(H2,46,48,50,52,54)/b12-11+.

What are the key properties of 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid?

2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid has a molecular weight of 1045.04 g/mol, XLogP of 3.48, 26 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(E)-2-[4-[[4-(1,2-dicarboxyethylamino)-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]-2-sulfophenyl]ethenyl]-3-sulfinoanilino]-6-[N-(2-hydroxyethyl)anilino]-1,3,5-triazin-2-yl]amino]butanedioic acid is sourced from PubChem (CID 142049697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).