5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid

C21H16Cl2N4O10S3 — CID 19966396

IUPAC5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(-c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C21H16Cl2N4O10S3/c1-8-3-12(14(4-9(8)2)39(32,33)34)17-15(40(35,36)37)6-10-5-11(38(29,30)31)7-13(16(10)18(17)28)24-21-26-19(22)25-20(23)27-21/h3-7,28H,1-2H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,24,25,26,27)
InChIKeyFTFQLCQEZXNUGQ-UHFFFAOYSA-N
MW651.48 g/mol
LogP3.80
Rot. Bonds6

About 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid (PubChem CID 19966396) has the molecular formula C21H16Cl2N4O10S3 and a molecular weight of 651.48 g/mol. Its IUPAC name is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid
PubChem CID19966396
Molecular FormulaC21H16Cl2N4O10S3
Molecular Weight651.48 g/mol
Exact Mass649.94
IUPAC Name5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid
SMILESCc1cc(-c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C21H16Cl2N4O10S3/c1-8-3-12(14(4-9(8)2)39(32,33)34)17-15(40(35,36)37)6-10-5-11(38(29,30)31)7-13(16(10)18(17)28)24-21-26-19(22)25-20(23)27-21/h3-7,28H,1-2H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,24,25,26,27)
InChIKeyFTFQLCQEZXNUGQ-UHFFFAOYSA-N
XLogP3.80
TPSA234.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.48
LogP ≤ 53.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
CID 170842432
CID 170842432
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxynaphthalene-2,7-disulfonic acid
CID 11048924
CID 137239117
CID 137239117
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 136694630
5-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-phenyldiazenylnaphthalene-2,7-disulfonic acid
CID 136703984
disodium;4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102057857
5-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[[4-(2-hydroxyethylsulfonyl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 136694633
5-[[4-chloro-6-[3-[(4-chloro-6-propan-2-yloxy-1,3,5-triazin-2-yl)amino]-4-sulfoanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135853524
4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-5-hydroxy-7-(4-methyltrioxathietan-4-yl)naphthalene-2-sulfonic acid
CID 59079119
CID 170845523
CID 170845523
5-[[4-chloro-6-[4-[[4-chloro-6-[(8-hydroxy-7-phenyldiazenyl-3-sulfonaphthalen-1-yl)amino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136928837

Frequently Asked Questions

What is the IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid (CID 19966396) is 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid is Cc1cc(-c2c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)cc(Nc4nc(Cl)nc(Cl)n4)c3c2O)c(S(=O)(=O)O)cc1C.
What is the InChIKey of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid?
The InChIKey is FTFQLCQEZXNUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O10S3/c1-8-3-12(14(4-9(8)2)39(32,33)34)17-15(40(35,36)37)6-10-5-11(38(29,30)31)7-13(16(10)18(17)28)24-21-26-19(22)25-20(23)27-21/h3-7,28H,1-2H3,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,24,25,26,27).
What are the key properties of 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid?
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid has a molecular weight of 651.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-3-(4,5-dimethyl-2-sulfophenyl)-4-hydroxynaphthalene-2,7-disulfonic acid is sourced from PubChem (CID 19966396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).