4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid

C27H31Cl2N11O9S3 — CID 21343186

IUPAC4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid
SMILESCc1cc(Nc2nc(Cl)nc(NCCN3CCN(c4nc(Cl)nc(Nc5cc(C)c(S(=O)(=O)O)cc5S(=O)(=O)O)n4)CC3)n2)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C27H31Cl2N11O9S3/c1-14-10-17(20(12-15(14)2)51(44,45)46)31-25-34-22(28)33-24(37-25)30-4-5-39-6-8-40(9-7-39)27-36-23(29)35-26(38-27)32-18-11-16(3)19(50(41,42)43)13-21(18)52(47,48)49/h10-13H,4-9H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,32,35,36,38)(H2,30,31,33,34,37)
InChIKeyHHCYSYKVEFUTIS-UHFFFAOYSA-N
MW820.72 g/mol
LogP2.75
Rot. Bonds12

About 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid

4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid (PubChem CID 21343186) has the molecular formula C27H31Cl2N11O9S3 and a molecular weight of 820.72 g/mol. Its IUPAC name is 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid.

Molecular Properties

Compound Name4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid
PubChem CID21343186
Molecular FormulaC27H31Cl2N11O9S3
Molecular Weight820.72 g/mol
Exact Mass819.08
IUPAC Name4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid
SMILESCc1cc(Nc2nc(Cl)nc(NCCN3CCN(c4nc(Cl)nc(Nc5cc(C)c(S(=O)(=O)O)cc5S(=O)(=O)O)n4)CC3)n2)c(S(=O)(=O)O)cc1C
InChIInChI=1S/C27H31Cl2N11O9S3/c1-14-10-17(20(12-15(14)2)51(44,45)46)31-25-34-22(28)33-24(37-25)30-4-5-39-6-8-40(9-7-39)27-36-23(29)35-26(38-27)32-18-11-16(3)19(50(41,42)43)13-21(18)52(47,48)49/h10-13H,4-9H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,32,35,36,38)(H2,30,31,33,34,37)
InChIKeyHHCYSYKVEFUTIS-UHFFFAOYSA-N
XLogP2.75
TPSA283.02 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.72
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid with MolForge

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Related Compounds

2-[[4-chloro-6-[2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 23532450
4,6-bis[[4-chloro-6-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]benzene-1,3-disulfonic acid
CID 44551130
8-[(4-chloro-6-morpholin-4-yl-1,3,5-triazin-2-yl)amino]-5-methylnaphthalene-1-sulfonic acid
CID 88871968
5-[[4-[2-[4-[4-[5-acetamido-4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxyanilino]-6-chloro-1,3,5-triazin-2-yl]piperazin-1-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]-3-[2-(2,4-disulfophenyl)hydrazinyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 89357619
2-amino-4-[[4-[2-[1-[4-(3-amino-4-sulfoanilino)-6-chloro-1,3,5-triazin-2-yl]piperidin-4-yl]ethylamino]-6-chloro-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 165366231
4-[[4-(2-acetamidoethylamino)-6-chloro-1,3,5-triazin-2-yl]amino]-2-methylbenzenesulfonic acid
CID 59105497
2-[[4,6-bis(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 118052310
4-[[4-[4-[2-[[4-[5-acetamido-2-methoxy-4-[2-[5-sulfo-1-(trioxidanylsulfanyl)naphthalen-2-yl]hydrazinyl]anilino]-6-chloro-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-6-chloro-1,3,5-triazin-2-yl]amino]-5-hydroxy-6-[(2-sulfophenyl)diazenyl]-7-(trioxidanylsulfanyl)naphthalene-2-sulfonic acid
CID 20764551
4-chloro-N-(2,5-dimethylphenyl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 3732346
22-chloro-4-N,13-N-didodecyl-1,3,5,7,10,12,14,16,19,21,23,25,30,33,36-pentadecazaheptacyclo[23.2.2.27,10.216,19.12,6.111,15.120,24]hexatriaconta-2,4,6(36),11(33),12,14,20,22,24(30)-nonaene-4,13-diamine
CID 101021286
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-5-methylbenzenesulfonic acid
CID 20658967
2-[[4-(2-aminoethylamino)-6-methyl-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonic acid
CID 143554176

Frequently Asked Questions

What is the IUPAC name of 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid?
The IUPAC name of 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid (CID 21343186) is 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid.
What is the SMILES notation for 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid?
The canonical SMILES for 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid is Cc1cc(Nc2nc(Cl)nc(NCCN3CCN(c4nc(Cl)nc(Nc5cc(C)c(S(=O)(=O)O)cc5S(=O)(=O)O)n4)CC3)n2)c(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid?
The InChIKey is HHCYSYKVEFUTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2N11O9S3/c1-14-10-17(20(12-15(14)2)51(44,45)46)31-25-34-22(28)33-24(37-25)30-4-5-39-6-8-40(9-7-39)27-36-23(29)35-26(38-27)32-18-11-16(3)19(50(41,42)43)13-21(18)52(47,48)49/h10-13H,4-9H2,1-3H3,(H,41,42,43)(H,44,45,46)(H,47,48,49)(H,32,35,36,38)(H2,30,31,33,34,37).
What are the key properties of 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid?
4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid has a molecular weight of 820.72 g/mol, XLogP of 2.75, 12 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-chloro-6-[4-[2-[[4-chloro-6-(4,5-dimethyl-2-sulfoanilino)-1,3,5-triazin-2-yl]amino]ethyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-6-methylbenzene-1,3-disulfonic acid is sourced from PubChem (CID 21343186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).