2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline

C32H29ClN8O10S3 — CID 136651150

About 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline

2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline (PubChem CID 136651150) has the molecular formula C32H29ClN8O10S3 and a molecular weight of 817.28 g/mol. Its IUPAC name is 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline.

Molecular Properties

• Compound Name: 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline
• PubChem CID: 136651150
• Molecular Formula: C32H29ClN8O10S3
• Molecular Weight: 817.28 g/mol
• Exact Mass: 816.09
• IUPAC Name: 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline
• SMILES: CNCc1cccc(N)c1.Cc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)c(O)c23)n1
• InChI: InChI=1S/C24H17ClN6O10S3.C8H12N2/c1-11-26-23(25)29-24(27-11)28-18-10-13(42(33,34)35)9-12-5-7-16(21(32)20(12)18)30-31-17-8-6-14-15(22(17)44(39,40)41)3-2-4-19(14)43(36,37)38;1-10-6-7-3-2-4-8(9)5-7/h2-10,32H,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29);2-5,10H,6,9H2,1H3/b31-30+
• InChIKey: ZUAHEOPKNOKBPG-FJISBNMDSA-N
• XLogP: 5.73
• TPSA: 296.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	817.28
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline?

The IUPAC name of 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline (CID 136651150) is 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline.

What is the SMILES notation for 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline?

The canonical SMILES for 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline is CNCc1cccc(N)c1.Cc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3ccc(/N=N/c4ccc5c(S(=O)(=O)O)cccc5c4S(=O)(=O)O)c(O)c23)n1.

What is the InChIKey of 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline?

The InChIKey is ZUAHEOPKNOKBPG-FJISBNMDSA-N. The full InChI is InChI=1S/C24H17ClN6O10S3.C8H12N2/c1-11-26-23(25)29-24(27-11)28-18-10-13(42(33,34)35)9-12-5-7-16(21(32)20(12)18)30-31-17-8-6-14-15(22(17)44(39,40)41)3-2-4-19(14)43(36,37)38;1-10-6-7-3-2-4-8(9)5-7/h2-10,32H,1H3,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,26,27,28,29);2-5,10H,6,9H2,1H3/b31-30+;.

What are the key properties of 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline?

2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline has a molecular weight of 817.28 g/mol, XLogP of 5.73, 9 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]-1-hydroxy-6-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-disulfonic acid;3-(methylaminomethyl)aniline is sourced from PubChem (CID 136651150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).