7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride

C39H46ClN13O4S2 — CID 135853984

IUPAC7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(Nc6nc(N7CCN(CCN)CC7)nc(N7CCN(CCN)CC7)n6)ccc5c4O)cc3)sc2c1.Cl
InChIInChI=1S/C39H45N13O4S2.ClH/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52;/h2-9,22-24,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46);1H/b48-47+;
InChIKeyIYOLGDGAALODEQ-LDQHYEDSSA-N
MW860.47 g/mol
LogP5.30
Rot. Bonds12

About 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride

7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride (PubChem CID 135853984) has the molecular formula C39H46ClN13O4S2 and a molecular weight of 860.47 g/mol. Its IUPAC name is 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride.

Molecular Properties

Compound Name7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride
PubChem CID135853984
Molecular FormulaC39H46ClN13O4S2
Molecular Weight860.47 g/mol
Exact Mass859.29
IUPAC Name7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride
SMILESCc1ccc2nc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(Nc6nc(N7CCN(CCN)CC7)nc(N7CCN(CCN)CC7)n6)ccc5c4O)cc3)sc2c1.Cl
InChIInChI=1S/C39H45N13O4S2.ClH/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52;/h2-9,22-24,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46);1H/b48-47+;
InChIKeyIYOLGDGAALODEQ-LDQHYEDSSA-N
XLogP5.30
TPSA227.91 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.47
LogP ≤ 55.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

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'}

Analyze 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

disodium;4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,6-disulfonate
CID 136632963
sodium 5-ethoxy-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2,7-disulfonic acid
CID 165415555
7-[[4,6-bis(2-aminopropan-2-ylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-methoxyphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 165363660
2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-oxoacetamide
CID 108522915
4,5-dihydroxy-6-[(6-methyl-1,3-benzothiazol-2-yl)diazenyl]benzene-1,3-disulfonic acid
CID 136729284
5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030
N'-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pentane-1,5-diamine
CID 59230776
4-hydroxy-7-(4-methoxyanilino)-3-[(4-phenyldiazenylphenyl)diazenyl]naphthalene-2-sulfonic acid
CID 137002037
7-amino-3-[[4-[4-[4-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 136700319
7-[[4-chloro-6-[4-(diethylcarbamoyl)-2-methylanilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 136683298
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 22197212
7-[(4-aminobenzoyl)amino]-3-[[2,5-dimethyl-4-[[4-[(4-methylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 143799559

Frequently Asked Questions

What is the IUPAC name of 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride?
The IUPAC name of 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride (CID 135853984) is 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride.
What is the SMILES notation for 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride?
The canonical SMILES for 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride is Cc1ccc2nc(-c3ccc(/N=N/c4c(S(=O)(=O)O)cc5cc(Nc6nc(N7CCN(CCN)CC7)nc(N7CCN(CCN)CC7)n6)ccc5c4O)cc3)sc2c1.Cl.
What is the InChIKey of 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride?
The InChIKey is IYOLGDGAALODEQ-LDQHYEDSSA-N. The full InChI is InChI=1S/C39H45N13O4S2.ClH/c1-25-2-9-31-32(22-25)57-36(43-31)26-3-5-28(6-4-26)47-48-34-33(58(54,55)56)24-27-23-29(7-8-30(27)35(34)53)42-37-44-38(51-18-14-49(12-10-40)15-19-51)46-39(45-37)52-20-16-50(13-11-41)17-21-52;/h2-9,22-24,53H,10-21,40-41H2,1H3,(H,54,55,56)(H,42,44,45,46);1H/b48-47+;.
What are the key properties of 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride?
7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride has a molecular weight of 860.47 g/mol, XLogP of 5.30, 12 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4,6-bis[4-(2-aminoethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]diazenyl]naphthalene-2-sulfonic acid;hydrochloride is sourced from PubChem (CID 135853984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).