3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid

C54H50N8O15S3 — CID 137194809

IUPAC3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5cc(C)c(/N=N/c6ccc(C(=O)Nc7ccc8cc(S(=O)(=O)O)cc(OCCCCS(=O)(=O)O)c8c7)cc6)c(C)c5)cc4OC)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C54H50N8O15S3/c1-31-22-40(23-32(2)51(31)61-57-37-11-8-33(9-12-37)54(64)56-39-13-10-34-25-42(79(68,69)70)28-47(44(34)27-39)77-20-6-7-21-78(65,66)67)58-59-45-29-49(76-5)46(30-48(45)75-4)60-62-52-50(80(71,72)73)26-35-24-38(16-19-43(35)53(52)63)55-36-14-17-41(74-3)18-15-36/h8-19,22-30,55,63H,6-7,20-21H2,1-5H3,(H,56,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b59-58+,61-57+,62-60+
InChIKeyQRXFCDJFBRTDQH-ZSLYWSCUSA-N
MW1147.24 g/mol
LogP13.12
Rot. Bonds21

About 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid

3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid (PubChem CID 137194809) has the molecular formula C54H50N8O15S3 and a molecular weight of 1147.24 g/mol. Its IUPAC name is 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
PubChem CID137194809
Molecular FormulaC54H50N8O15S3
Molecular Weight1147.24 g/mol
Exact Mass1146.26
IUPAC Name3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
SMILESCOc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5cc(C)c(/N=N/c6ccc(C(=O)Nc7ccc8cc(S(=O)(=O)O)cc(OCCCCS(=O)(=O)O)c8c7)cc6)c(C)c5)cc4OC)c(S(=O)(=O)O)cc3c2)cc1
InChIInChI=1S/C54H50N8O15S3/c1-31-22-40(23-32(2)51(31)61-57-37-11-8-33(9-12-37)54(64)56-39-13-10-34-25-42(79(68,69)70)28-47(44(34)27-39)77-20-6-7-21-78(65,66)67)58-59-45-29-49(76-5)46(30-48(45)75-4)60-62-52-50(80(71,72)73)26-35-24-38(16-19-43(35)53(52)63)55-36-14-17-41(74-3)18-15-36/h8-19,22-30,55,63H,6-7,20-21H2,1-5H3,(H,56,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b59-58+,61-57+,62-60+
InChIKeyQRXFCDJFBRTDQH-ZSLYWSCUSA-N
XLogP13.12
TPSA335.55 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001147.24
LogP ≤ 513.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic 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

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
7-anilino-3-[[4-[[2,5-dimethoxy-4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
CID 137200908
7-[(4-aminobenzoyl)amino]-4-hydroxy-3-[[3-methyl-4-[[4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137194789
3-[[2,5-dimethoxy-4-[[7-sulfo-4-[[6-sulfo-8-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]naphthalen-1-yl]diazenyl]phenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492470
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-[[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
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-[[2,5-dimethoxy-4-[[7-sulfo-5-(3-sulfopropoxy)naphthalen-2-yl]diazenyl]phenyl]diazenyl]-2-ethoxy-6-sulfonaphthalen-1-yl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid
CID 137492570
4-[[4-[[4-[[4-[[1-hydroxy-6-(4-methoxyanilino)-3-sulfonaphthalen-2-yl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-2-methylphenyl]diazenyl]benzene-1,3-disulfonic acid
CID 136606741
7-[[4-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]benzoyl]amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 144937665
7-acetamido-4-hydroxy-3-[[4-[[4-(2-hydroxyethoxy)phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]naphthalene-2-sulfonic acid
CID 137230739

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?
The IUPAC name of 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid (CID 137194809) is 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid.
What is the SMILES notation for 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?
The canonical SMILES for 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid is COc1ccc(Nc2ccc3c(O)c(/N=N/c4cc(OC)c(/N=N/c5cc(C)c(/N=N/c6ccc(C(=O)Nc7ccc8cc(S(=O)(=O)O)cc(OCCCCS(=O)(=O)O)c8c7)cc6)c(C)c5)cc4OC)c(S(=O)(=O)O)cc3c2)cc1.
What is the InChIKey of 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?
The InChIKey is QRXFCDJFBRTDQH-ZSLYWSCUSA-N. The full InChI is InChI=1S/C54H50N8O15S3/c1-31-22-40(23-32(2)51(31)61-57-37-11-8-33(9-12-37)54(64)56-39-13-10-34-25-42(79(68,69)70)28-47(44(34)27-39)77-20-6-7-21-78(65,66)67)58-59-45-29-49(76-5)46(30-48(45)75-4)60-62-52-50(80(71,72)73)26-35-24-38(16-19-43(35)53(52)63)55-36-14-17-41(74-3)18-15-36/h8-19,22-30,55,63H,6-7,20-21H2,1-5H3,(H,56,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)/b59-58+,61-57+,62-60+.
What are the key properties of 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid?
3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid has a molecular weight of 1147.24 g/mol, XLogP of 13.12, 21 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3,5-dimethyl-4-[[4-[[6-sulfo-8-(4-sulfobutoxy)naphthalen-2-yl]carbamoyl]phenyl]diazenyl]phenyl]diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-hydroxy-7-(4-methoxyanilino)naphthalene-2-sulfonic acid is sourced from PubChem (CID 137194809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).