5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

C37H41ClN6O13S3 — CID 142001621

IUPAC5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCOc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)n1)C(C)(C)C
InChIInChI=1S/C37H41ClN6O13S3/c1-35(2,3)19-37(7,36(4,5)6)31(46)56-14-15-57-34-41-32(38)40-33(42-34)39-25-18-22(58(47,48)49)16-21-17-26(59(50,51)52)28(29(45)27(21)25)44-43-24-13-12-20-10-8-9-11-23(20)30(24)60(53,54)55/h8-13,16-18,45H,14-15,19H2,1-7H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,39,40,41,42)/b44-43+
InChIKeyMGWWUELAWVUEMQ-VGFSZAGXSA-N
MW909.42 g/mol
LogP7.85
Rot. Bonds13

About 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid

5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (PubChem CID 142001621) has the molecular formula C37H41ClN6O13S3 and a molecular weight of 909.42 g/mol. Its IUPAC name is 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.

Molecular Properties

Compound Name5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
PubChem CID142001621
Molecular FormulaC37H41ClN6O13S3
Molecular Weight909.42 g/mol
Exact Mass908.16
IUPAC Name5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCOc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)n1)C(C)(C)C
InChIInChI=1S/C37H41ClN6O13S3/c1-35(2,3)19-37(7,36(4,5)6)31(46)56-14-15-57-34-41-32(38)40-33(42-34)39-25-18-22(58(47,48)49)16-21-17-26(59(50,51)52)28(29(45)27(21)25)44-43-24-13-12-20-10-8-9-11-23(20)30(24)60(53,54)55/h8-13,16-18,45H,14-15,19H2,1-7H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,39,40,41,42)/b44-43+
InChIKeyMGWWUELAWVUEMQ-VGFSZAGXSA-N
XLogP7.85
TPSA294.29 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.42
LogP ≤ 57.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid with MolForge

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Related Compounds

CID 137239117
CID 137239117
5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835
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
5-[[4-chloro-6-[[3-oxo-3-[3-(2-sulfooxyethylsulfonyl)anilino]propyl]amino]-1,3,5-triazin-2-yl]amino]-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136759356
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
5-[[4-chloro-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135730769
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-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-hydroxy-4,8-disulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 165360424
2-[[4-chloro-6-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-6-[(5-ethenylsulfonyl-2-methoxyphenyl)diazenyl]-5-hydroxynaphthalene-1,7-disulfonic acid
CID 165365942
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
CID 170845523
CID 170845523

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?
The IUPAC name of 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid (CID 142001621) is 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid.
What is the SMILES notation for 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?
The canonical SMILES for 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is CC(C)(C)CC(C)(C(=O)OCCOc1nc(Cl)nc(Nc2cc(S(=O)(=O)O)cc3cc(S(=O)(=O)O)c(/N=N/c4ccc5ccccc5c4S(=O)(=O)O)c(O)c23)n1)C(C)(C)C.
What is the InChIKey of 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?
The InChIKey is MGWWUELAWVUEMQ-VGFSZAGXSA-N. The full InChI is InChI=1S/C37H41ClN6O13S3/c1-35(2,3)19-37(7,36(4,5)6)31(46)56-14-15-57-34-41-32(38)40-33(42-34)39-25-18-22(58(47,48)49)16-21-17-26(59(50,51)52)28(29(45)27(21)25)44-43-24-13-12-20-10-8-9-11-23(20)30(24)60(53,54)55/h8-13,16-18,45H,14-15,19H2,1-7H3,(H,47,48,49)(H,50,51,52)(H,53,54,55)(H,39,40,41,42)/b44-43+.
What are the key properties of 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid?
5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid has a molecular weight of 909.42 g/mol, XLogP of 7.85, 13 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxy]-6-chloro-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid is sourced from PubChem (CID 142001621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).