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

C52H46N8O10S2 — CID 137194697

IUPAC3-[[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
SMILESCOc1cc(/N=N/c2ccc(C(=O)Nc3cc4c(OCCCS(=O)(=O)O)cccc4cc3S(=O)(=O)O)cc2C)ccc1/N=N/c1cc(C)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C
InChIInChI=1S/C52H46N8O10S2/c1-31-24-36(52(62)54-47-30-41-34(28-50(47)72(66,67)68)10-8-13-48(41)70-22-9-23-71(63,64)65)15-19-42(31)56-55-39-17-21-43(49(29-39)69-4)57-59-45-25-33(3)46(26-32(45)2)60-58-44-20-14-35-27-38(16-18-40(35)51(44)61)53-37-11-6-5-7-12-37/h5-8,10-21,24-30,53,61H,9,22-23H2,1-4H3,(H,54,62)(H,63,64,65)(H,66,67,68)/b56-55+,59-57+,60-58+
InChIKeyKUSRFOQKZSTSNS-ALULNDJASA-N
MW1007.12 g/mol
LogP13.78
Rot. Bonds17

About 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

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 (PubChem CID 137194697) has the molecular formula C52H46N8O10S2 and a molecular weight of 1007.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID137194697
Molecular FormulaC52H46N8O10S2
Molecular Weight1007.12 g/mol
Exact Mass1006.28
IUPAC Name3-[[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
SMILESCOc1cc(/N=N/c2ccc(C(=O)Nc3cc4c(OCCCS(=O)(=O)O)cccc4cc3S(=O)(=O)O)cc2C)ccc1/N=N/c1cc(C)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C
InChIInChI=1S/C52H46N8O10S2/c1-31-24-36(52(62)54-47-30-41-34(28-50(47)72(66,67)68)10-8-13-48(41)70-22-9-23-71(63,64)65)15-19-42(31)56-55-39-17-21-43(49(29-39)69-4)57-59-45-25-33(3)46(26-32(45)2)60-58-44-20-14-35-27-38(16-18-40(35)51(44)61)53-37-11-6-5-7-12-37/h5-8,10-21,24-30,53,61H,9,22-23H2,1-4H3,(H,54,62)(H,63,64,65)(H,66,67,68)/b56-55+,59-57+,60-58+
InChIKeyKUSRFOQKZSTSNS-ALULNDJASA-N
XLogP13.78
TPSA262.72 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001007.12
LogP ≤ 513.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Related Compounds

3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-3-methoxyphenyl]diazenyl]-3-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194751
3-[[4-[[4-[[4-[(6-anilino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]-3-methoxybenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194785
3-[6-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalen-1-yl]oxypropane-1-sulfonic acid
CID 136960775
7-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-3-methoxynaphthalen-1-yl]diazenyl]naphthalene-1-sulfonic acid
CID 140963085
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194770
7-anilino-4-hydroxy-3-[[2-methoxy-5-methyl-4-[[5-methyl-2-(3-sulfopropoxy)-4-[[4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194810
2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-3-methoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]-2-propoxyphenyl]diazenyl]benzenesulfonic acid
CID 136606702
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
8-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]naphthalen-1-yl]diazenyl]-5-[[8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalene-2-sulfonic acid
CID 140963118
3-[[4-[[4-[[6-[(4-aminobenzoyl)amino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]-5-methoxy-2-methylphenyl]diazenyl]-2-methylbenzoyl]amino]-5-(3-sulfopropoxy)naphthalene-2,7-disulfonic acid
CID 137194763
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
2-[[4-[[4-[[4-[(6-anilino-1-hydroxynaphthalen-2-yl)diazenyl]-2-(hydroxymethyl)-5-methoxyphenyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methylphenyl]diazenyl]benzenesulfonic acid
CID 137279928

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(/N=N/c2ccc(C(=O)Nc3cc4c(OCCCS(=O)(=O)O)cccc4cc3S(=O)(=O)O)cc2C)ccc1/N=N/c1cc(C)c(/N=N/c2ccc3cc(Nc4ccccc4)ccc3c2O)cc1C.
What is the InChIKey of 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?
The InChIKey is KUSRFOQKZSTSNS-ALULNDJASA-N. The full InChI is InChI=1S/C52H46N8O10S2/c1-31-24-36(52(62)54-47-30-41-34(28-50(47)72(66,67)68)10-8-13-48(41)70-22-9-23-71(63,64)65)15-19-42(31)56-55-39-17-21-43(49(29-39)69-4)57-59-45-25-33(3)46(26-32(45)2)60-58-44-20-14-35-27-38(16-18-40(35)51(44)61)53-37-11-6-5-7-12-37/h5-8,10-21,24-30,53,61H,9,22-23H2,1-4H3,(H,54,62)(H,63,64,65)(H,66,67,68)/b56-55+,59-57+,60-58+.
What are the key properties of 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?
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 has a molecular weight of 1007.12 g/mol, XLogP of 13.78, 17 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137194697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).