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

C60H55N11O19S4 — CID 136960801

IUPAC2-[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
SMILESCCCCOc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(/N=N/c4cc(OC)c(/N=N/c5cc(OC)c(/N=N/c6ccc7cc(-n8nc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9n8)ccc7c6O)cc5CO)cc4CO)c(OCCCCS(=O)(=O)O)c3)ccc2c1
InChIInChI=1S/C60H55N11O19S4/c1-4-5-18-89-41-22-35-8-10-38(25-45(35)57(27-41)93(81,82)83)61-62-39-11-16-47(56(26-39)90-19-6-7-20-91(75,76)77)63-65-50-30-55(88-3)53(24-36(50)32-72)68-66-51-31-54(87-2)52(23-37(51)33-73)67-64-49-15-9-34-21-40(12-13-43(34)60(49)74)71-69-48-17-14-44-46(59(48)70-71)28-42(92(78,79)80)29-58(44)94(84,85)86/h8-17,21-31,72-74H,4-7,18-20,32-33H2,1-3H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b62-61+,65-63+,67-64+,68-66+
InChIKeyOKVPOXBLILMTLZ-AMBKKYOKSA-N
MW1362.43 g/mol
LogP13.21
Rot. Bonds26

About 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

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 (PubChem CID 136960801) has the molecular formula C60H55N11O19S4 and a molecular weight of 1362.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID136960801
Molecular FormulaC60H55N11O19S4
Molecular Weight1362.43 g/mol
Exact Mass1361.26
IUPAC Name2-[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
SMILESCCCCOc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(/N=N/c4cc(OC)c(/N=N/c5cc(OC)c(/N=N/c6ccc7cc(-n8nc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9n8)ccc7c6O)cc5CO)cc4CO)c(OCCCCS(=O)(=O)O)c3)ccc2c1
InChIInChI=1S/C60H55N11O19S4/c1-4-5-18-89-41-22-35-8-10-38(25-45(35)57(27-41)93(81,82)83)61-62-39-11-16-47(56(26-39)90-19-6-7-20-91(75,76)77)63-65-50-30-55(88-3)53(24-36(50)32-72)68-66-51-31-54(87-2)52(23-37(51)33-73)67-64-49-15-9-34-21-40(12-13-43(34)60(49)74)71-69-48-17-14-44-46(59(48)70-71)28-42(92(78,79)80)29-58(44)94(84,85)86/h8-17,21-31,72-74H,4-7,18-20,32-33H2,1-3H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b62-61+,65-63+,67-64+,68-66+
InChIKeyOKVPOXBLILMTLZ-AMBKKYOKSA-N
XLogP13.21
TPSA444.68 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds26
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001362.43
LogP ≤ 513.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

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'}

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Related Compounds

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
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-[[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
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-[[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-[(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-(6,8-disulfobenzo[e]benzotriazol-2-yl)-5-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoic acid
CID 137104106
3-[7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalen-1-yl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
CID 140963158
7-[6,8-bis(sulfanyl)benzo[e]benzotriazol-2-yl]-3-[[4-[(4-ethenyl-2-ethylphenyl)diazenyl]-2-ethyl-5-methoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid;6-(methylamino)-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937650
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
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-[(3,5-diformyloxyphenyl)diazenyl]naphthalene-2-sulfonic acid;2-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-5-propoxybenzenesulfonic acid;4-[2-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]-4-methyl-5-[(4-propoxyphenyl)diazenyl]phenoxy]butane-1-sulfonic acid;7-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)naphthalen-2-yl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]naphthalene-1-sulfonic acid;decakis(sulfur trioxide)
CID 158135711

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 136960801) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCOc1cc(S(=O)(=O)O)c2cc(/N=N/c3ccc(/N=N/c4cc(OC)c(/N=N/c5cc(OC)c(/N=N/c6ccc7cc(-n8nc9ccc%10c(S(=O)(=O)O)cc(S(=O)(=O)O)cc%10c9n8)ccc7c6O)cc5CO)cc4CO)c(OCCCCS(=O)(=O)O)c3)ccc2c1.
What is the InChIKey of 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?
The InChIKey is OKVPOXBLILMTLZ-AMBKKYOKSA-N. The full InChI is InChI=1S/C60H55N11O19S4/c1-4-5-18-89-41-22-35-8-10-38(25-45(35)57(27-41)93(81,82)83)61-62-39-11-16-47(56(26-39)90-19-6-7-20-91(75,76)77)63-65-50-30-55(88-3)53(24-36(50)32-72)68-66-51-31-54(87-2)52(23-37(51)33-73)67-64-49-15-9-34-21-40(12-13-43(34)60(49)74)71-69-48-17-14-44-46(59(48)70-71)28-42(92(78,79)80)29-58(44)94(84,85)86/h8-17,21-31,72-74H,4-7,18-20,32-33H2,1-3H3,(H,75,76,77)(H,78,79,80)(H,81,82,83)(H,84,85,86)/b62-61+,65-63+,67-64+,68-66+.
What are the key properties of 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?
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 has a molecular weight of 1362.43 g/mol, XLogP of 13.21, 26 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136960801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).