2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

C64H54N12O13S2 — CID 130264000

IUPAC2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCCCOc1cccc2cc(NC(=O)c3ccc(/N=N/c4ccc(/N=N/c5cc(OC)c(/N=N/c6cc(OC)c(/N=N/c7ccc8cc(-n9nc%10ccc%11c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%11c%10n9)ccc8c7O)cc6C)cc5OC)cc4C)c(OC)c3)ccc12
InChIInChI=1S/C64H54N12O13S2/c1-8-24-89-56-11-9-10-37-27-40(14-17-44(37)56)65-64(78)39-13-20-49(57(29-39)85-4)68-67-48-22-15-41(25-35(48)2)66-71-54-33-60(88-7)55(34-59(54)87-6)73-70-52-32-58(86-5)53(26-36(52)3)72-69-51-21-12-38-28-42(16-18-45(38)63(51)77)76-74-50-23-19-46-47(62(50)75-76)30-43(90(79,80)81)31-61(46)91(82,83)84/h9-23,25-34,77H,8,24H2,1-7H3,(H,65,78)(H,79,80,81)(H,82,83,84)/b68-67+,71-66+,72-69+,73-70+
InChIKeyMUIILJSLJXURSQ-AVGQOHCMSA-N
MW1263.34 g/mol
LogP16.43
Rot. Bonds20

About 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid

2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (PubChem CID 130264000) has the molecular formula C64H54N12O13S2 and a molecular weight of 1263.34 g/mol. Its IUPAC name is 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.

Molecular Properties

Compound Name2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
PubChem CID130264000
Molecular FormulaC64H54N12O13S2
Molecular Weight1263.34 g/mol
Exact Mass1262.34
IUPAC Name2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
SMILESCCCOc1cccc2cc(NC(=O)c3ccc(/N=N/c4ccc(/N=N/c5cc(OC)c(/N=N/c6cc(OC)c(/N=N/c7ccc8cc(-n9nc%10ccc%11c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%11c%10n9)ccc8c7O)cc6C)cc5OC)cc4C)c(OC)c3)ccc12
InChIInChI=1S/C64H54N12O13S2/c1-8-24-89-56-11-9-10-37-27-40(14-17-44(37)56)65-64(78)39-13-20-49(57(29-39)85-4)68-67-48-22-15-41(25-35(48)2)66-71-54-33-60(88-7)55(34-59(54)87-6)73-70-52-32-58(86-5)53(26-36(52)3)72-69-51-21-12-38-28-42(16-18-45(38)63(51)77)76-74-50-23-19-46-47(62(50)75-76)30-43(90(79,80)81)31-61(46)91(82,83)84/h9-23,25-34,77H,8,24H2,1-7H3,(H,65,78)(H,79,80,81)(H,82,83,84)/b68-67+,71-66+,72-69+,73-70+
InChIKeyMUIILJSLJXURSQ-AVGQOHCMSA-N
XLogP16.43
TPSA333.81 Ų
H-Bond Donors4
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001263.34
LogP ≤ 516.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1022

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 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid 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

2-[6-[[4-[[4-[[4-[(5-butoxy-7-sulfonaphthalen-2-yl)carbamoyl]-2-methoxyphenyl]diazenyl]-3-methylphenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 144937707
2-[6-[[2,5-dimethoxy-4-[[2-methoxy-4-[[8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137194676
2-[6-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-3-methylphenyl]diazenyl]-2-hydroxy-5-methoxyphenyl]diazenyl]-5-methoxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200964
2-[5-hydroxy-6-[[4-[[2-methoxy-5-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 136638492
2-[6-[[4-[[4-[(2,4-disulfophenyl)diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxy-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137200952
2-[6-[[4-[[4-[[4-[(6-butoxy-8-sulfonaphthalen-2-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]-5-(hydroxymethyl)-2-methoxyphenyl]diazenyl]-5-(hydroxymethyl)-2-methoxyphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid;bis(sulfur trioxide)
CID 161004110
3-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-3-methoxyphenyl]diazenyl]-3-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137194697
2-[5-hydroxy-6-[[3-methyl-4-[[6-sulfo-4-[(2-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-7-sulfonaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid
CID 137492487
4-[7-[[4-[[2,5-diethoxy-4-[[1-hydroxy-6-[(4-hydroxyphenyl)diazenyl]naphthalen-2-yl]diazenyl]phenyl]diazenyl]-3-methoxybenzoyl]amino]naphthalen-1-yl]oxybutane-1-sulfonic acid
CID 137194689
8-[[6-[(4-aminobenzoyl)amino]-1-hydroxynaphthalen-2-yl]diazenyl]-5-[[5-methyl-4-[(4-propoxynaphthalen-1-yl)diazenyl]-2-(4-sulfobutoxy)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 140963128
3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 130264024
4-[[4-[[4-[[4-[(6-benzamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 145189854

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The IUPAC name of 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid (CID 130264000) is 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid.
What is the SMILES notation for 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The canonical SMILES for 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is CCCOc1cccc2cc(NC(=O)c3ccc(/N=N/c4ccc(/N=N/c5cc(OC)c(/N=N/c6cc(OC)c(/N=N/c7ccc8cc(-n9nc%10ccc%11c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%11c%10n9)ccc8c7O)cc6C)cc5OC)cc4C)c(OC)c3)ccc12.
What is the InChIKey of 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
The InChIKey is MUIILJSLJXURSQ-AVGQOHCMSA-N. The full InChI is InChI=1S/C64H54N12O13S2/c1-8-24-89-56-11-9-10-37-27-40(14-17-44(37)56)65-64(78)39-13-20-49(57(29-39)85-4)68-67-48-22-15-41(25-35(48)2)66-71-54-33-60(88-7)55(34-59(54)87-6)73-70-52-32-58(86-5)53(26-36(52)3)72-69-51-21-12-38-28-42(16-18-45(38)63(51)77)76-74-50-23-19-46-47(62(50)75-76)30-43(90(79,80)81)31-61(46)91(82,83)84/h9-23,25-34,77H,8,24H2,1-7H3,(H,65,78)(H,79,80,81)(H,82,83,84)/b68-67+,71-66+,72-69+,73-70+.
What are the key properties of 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid?
2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid has a molecular weight of 1263.34 g/mol, XLogP of 16.43, 20 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[[2,5-dimethoxy-4-[[4-[[2-methoxy-4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]-3-methylphenyl]diazenyl]phenyl]diazenyl]-2-methoxy-5-methylphenyl]diazenyl]-5-hydroxynaphthalen-2-yl]benzo[e]benzotriazole-6,8-disulfonic acid is sourced from PubChem (CID 130264000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).