6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

C38H42N12O8S2 — CID 154446622

About 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid

6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (PubChem CID 154446622) has the molecular formula C38H42N12O8S2 and a molecular weight of 858.96 g/mol. Its IUPAC name is 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.

Molecular Properties

• Compound Name: 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
• PubChem CID: 154446622
• Molecular Formula: C38H42N12O8S2
• Molecular Weight: 858.96 g/mol
• Exact Mass: 858.27
• IUPAC Name: 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid
• SMILES: CC(CO)Nc1nc(NC(=C(Nc2nc(Nc3ccccc3)nc(NC(C)CO)n2)C2C=CC=CC2(S(=O)(=O)O)S(=O)(=O)O)c2ccccc2)nc(Nc2ccccc2)n1
• InChI: InChI=1S/C38H42N12O8S2/c1-24(22-51)39-32-45-34(41-27-16-8-4-9-17-27)49-36(47-32)43-30(26-14-6-3-7-15-26)31(29-20-12-13-21-38(29,59(53,54)55)60(56,57)58)44-37-48-33(40-25(2)23-52)46-35(50-37)42-28-18-10-5-11-19-28/h3-21,24-25,29,51-52H,22-23H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50)
• InChIKey: LSVFJFAWGYSJES-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 298.72 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.96
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?

The IUPAC name of 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid (CID 154446622) is 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid.

What is the SMILES notation for 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?

The canonical SMILES for 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is CC(CO)Nc1nc(NC(=C(Nc2nc(Nc3ccccc3)nc(NC(C)CO)n2)C2C=CC=CC2(S(=O)(=O)O)S(=O)(=O)O)c2ccccc2)nc(Nc2ccccc2)n1.

What is the InChIKey of 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?

The InChIKey is LSVFJFAWGYSJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42N12O8S2/c1-24(22-51)39-32-45-34(41-27-16-8-4-9-17-27)49-36(47-32)43-30(26-14-6-3-7-15-26)31(29-20-12-13-21-38(29,59(53,54)55)60(56,57)58)44-37-48-33(40-25(2)23-52)46-35(50-37)42-28-18-10-5-11-19-28/h3-21,24-25,29,51-52H,22-23H2,1-2H3,(H,53,54,55)(H,56,57,58)(H3,39,41,43,45,47,49)(H3,40,42,44,46,48,50).

What are the key properties of 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid?

6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid has a molecular weight of 858.96 g/mol, XLogP of 4.24, 18 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1,2-bis[[4-anilino-6-(1-hydroxypropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-2-phenylethenyl]cyclohexa-2,4-diene-1,1-disulfonic acid is sourced from PubChem (CID 154446622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).