4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

C26H29N7O9S2 — CID 135708106

IUPAC4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)cc(Nc4nc(C)nc(N(CCO)CCO)n4)c3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C26H29N7O9S2/c1-14-4-5-19(21(10-14)44(40,41)42)31-32-23-15(2)11-17-12-18(43(37,38)39)13-20(22(17)24(23)36)29-25-27-16(3)28-26(30-25)33(6-8-34)7-9-35/h4-5,10-13,34-36H,6-9H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,27,28,29,30)/b32-31+
InChIKeyXCSDKXDJDDEZAD-QNEJGDQOSA-N
MW647.69 g/mol
LogP3.10
Rot. Bonds11

About 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 135708106) has the molecular formula C26H29N7O9S2 and a molecular weight of 647.69 g/mol. Its IUPAC name is 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID135708106
Molecular FormulaC26H29N7O9S2
Molecular Weight647.69 g/mol
Exact Mass647.15
IUPAC Name4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
SMILESCc1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)cc(Nc4nc(C)nc(N(CCO)CCO)n4)c3c2O)c(S(=O)(=O)O)c1
InChIInChI=1S/C26H29N7O9S2/c1-14-4-5-19(21(10-14)44(40,41)42)31-32-23-15(2)11-17-12-18(43(37,38)39)13-20(22(17)24(23)36)29-25-27-16(3)28-26(30-25)33(6-8-34)7-9-35/h4-5,10-13,34-36H,6-9H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,27,28,29,30)/b32-31+
InChIKeyXCSDKXDJDDEZAD-QNEJGDQOSA-N
XLogP3.10
TPSA248.09 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500647.69
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

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'}

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Related Compounds

CID 170845523
CID 170845523
CID 170842432
CID 170842432
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
5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136504341
5-[[4-(cyanoamino)-6-[4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 142022629
2-[(1-hydroxy-3,6-dimethylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid
CID 135714424
5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(4-methylphenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135755752
4-[[4-[[4-[bis(2-hydroxyethyl)amino]-6-[2-methoxy-4-[(4-methylphenyl)diazenyl]anilino]-1,3,5-triazin-2-yl]amino]-3-methoxyphenyl]diazenyl]benzenesulfonic acid
CID 58773737
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
4-amino-3-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 135723137
2-[(6,7-diamino-1-hydroxy-3-methylnaphthalen-2-yl)diazenyl]-5-methylbenzenesulfonic acid;hydrate
CID 157271428
CID 137239117
CID 137239117

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid (CID 135708106) is 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is Cc1ccc(/N=N/c2c(C)cc3cc(S(=O)(=O)O)cc(Nc4nc(C)nc(N(CCO)CCO)n4)c3c2O)c(S(=O)(=O)O)c1.
What is the InChIKey of 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is XCSDKXDJDDEZAD-QNEJGDQOSA-N. The full InChI is InChI=1S/C26H29N7O9S2/c1-14-4-5-19(21(10-14)44(40,41)42)31-32-23-15(2)11-17-12-18(43(37,38)39)13-20(22(17)24(23)36)29-25-27-16(3)28-26(30-25)33(6-8-34)7-9-35/h4-5,10-13,34-36H,6-9H2,1-3H3,(H,37,38,39)(H,40,41,42)(H,27,28,29,30)/b32-31+.
What are the key properties of 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid?
4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 647.69 g/mol, XLogP of 3.10, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(2-hydroxyethyl)amino]-6-methyl-1,3,5-triazin-2-yl]amino]-5-hydroxy-7-methyl-6-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 135708106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).