1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium

C26H34N10O5S+2 — CID 137248502

About 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium

1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium (PubChem CID 137248502) has the molecular formula C26H34N10O5S+2 and a molecular weight of 598.69 g/mol. Its IUPAC name is 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium.

Molecular Properties

• Compound Name: 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium
• PubChem CID: 137248502
• Molecular Formula: C26H34N10O5S+2
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.24
• IUPAC Name: 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium
• SMILES: COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(NCC(C)[NH3+])nc(NCC(C)[NH3+])n3)ccc2c1O
• InChI: InChI=1S/C26H32N10O5S/c1-14(27)12-29-24-32-25(30-13-15(2)28)34-26(33-24)31-17-8-9-18-16(10-17)11-21(42(38,39)40)22(23(18)37)36-35-19-6-4-5-7-20(19)41-3/h4-11,14-15,37H,12-13,27-28H2,1-3H3,(H,38,39,40)(H3,29,30,31,32,33,34)/p+2/b36-35+
• InChIKey: FVGKWSMKVQBPFC-ULDVOPSXSA-P
• XLogP: 2.23
• TPSA: 238.59 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium?

The IUPAC name of 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium (CID 137248502) is 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium.

What is the SMILES notation for 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium?

The canonical SMILES for 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium is COc1ccccc1/N=N/c1c(S(=O)(=O)O)cc2cc(Nc3nc(NCC(C)[NH3+])nc(NCC(C)[NH3+])n3)ccc2c1O.

What is the InChIKey of 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium?

The InChIKey is FVGKWSMKVQBPFC-ULDVOPSXSA-P. The full InChI is InChI=1S/C26H32N10O5S/c1-14(27)12-29-24-32-25(30-13-15(2)28)34-26(33-24)31-17-8-9-18-16(10-17)11-21(42(38,39)40)22(23(18)37)36-35-19-6-4-5-7-20(19)41-3/h4-11,14-15,37H,12-13,27-28H2,1-3H3,(H,38,39,40)(H3,29,30,31,32,33,34)/p+2/b36-35+.

What are the key properties of 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium?

1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium has a molecular weight of 598.69 g/mol, XLogP of 2.23, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(2-azaniumylpropylamino)-6-[[5-hydroxy-6-[(2-methoxyphenyl)diazenyl]-7-sulfonaphthalen-2-yl]amino]-1,3,5-triazin-2-yl]amino]propan-2-ylazanium is sourced from PubChem (CID 137248502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).