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

C46H48N8O12S3 — CID 144937665

IUPAC7-[[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
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc(C(=O)Nc5ccc6c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)cc4)cc3OCCCS(=O)(=O)O)cc2C)c(C)cc1N
InChIInChI=1S/C46H48N8O12S3/c1-27-19-39(28(2)18-38(27)47)51-52-40-20-30(4)41(21-29(40)3)53-54-43-22-31(5)42(26-45(43)66-15-7-17-68(59,60)61)50-49-34-10-8-32(9-11-34)46(55)48-35-12-13-37-33(23-35)24-36(69(62,63)64)25-44(37)65-14-6-16-67(56,57)58/h8-13,18-26H,6-7,14-17,47H2,1-5H3,(H,48,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b50-49+,52-51+,54-53+
InChIKeyJDORQAUHFPDOGC-QKZFEWMSSA-N
MW1001.13 g/mol
LogP11.02
Rot. Bonds19

About 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

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 (PubChem CID 144937665) has the molecular formula C46H48N8O12S3 and a molecular weight of 1001.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID144937665
Molecular FormulaC46H48N8O12S3
Molecular Weight1001.13 g/mol
Exact Mass1000.26
IUPAC Name7-[[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
SMILESCc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc(C(=O)Nc5ccc6c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)cc4)cc3OCCCS(=O)(=O)O)cc2C)c(C)cc1N
InChIInChI=1S/C46H48N8O12S3/c1-27-19-39(28(2)18-38(27)47)51-52-40-20-30(4)41(21-29(40)3)53-54-43-22-31(5)42(26-45(43)66-15-7-17-68(59,60)61)50-49-34-10-8-32(9-11-34)46(55)48-35-12-13-37-33(23-35)24-36(69(62,63)64)25-44(37)65-14-6-16-67(56,57)58/h8-13,18-26H,6-7,14-17,47H2,1-5H3,(H,48,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b50-49+,52-51+,54-53+
InChIKeyJDORQAUHFPDOGC-QKZFEWMSSA-N
XLogP11.02
TPSA310.85 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.13
LogP ≤ 511.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
3-[2-amino-4-methyl-5-[[4-[(5-propoxynaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenoxy]propane-1-sulfonic acid
CID 130264024
6-[[4-[[4-[(4-amino-2,5-dimethylphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-4-(4-sulfobutoxy)naphthalene-2-sulfonic acid
CID 145189836
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-[(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
7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503738
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
6-[[4-[[4-[[4-[[4-[(5,7-disulfonaphthalen-2-yl)diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]diazenyl]-5-methyl-2-(3-sulfopropoxy)phenyl]carbamoylamino]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]-2-methyl-5-(3-sulfopropoxy)phenyl]diazenyl]naphthalene-1,3-disulfonic acid
CID 134334872
6-[(4-aminobenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503731
3-[2-[(4-amino-2,5-dimethylphenyl)diazenyl]-4-methyl-5-phenyldiazenylphenoxy]propane-1-sulfonic acid;sulfur trioxide
CID 160788387
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(/N=N/c2cc(C)c(/N=N/c3cc(C)c(/N=N/c4ccc(C(=O)Nc5ccc6c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc6c5)cc4)cc3OCCCS(=O)(=O)O)cc2C)c(C)cc1N.
What is the InChIKey of 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?
The InChIKey is JDORQAUHFPDOGC-QKZFEWMSSA-N. The full InChI is InChI=1S/C46H48N8O12S3/c1-27-19-39(28(2)18-38(27)47)51-52-40-20-30(4)41(21-29(40)3)53-54-43-22-31(5)42(26-45(43)66-15-7-17-68(59,60)61)50-49-34-10-8-32(9-11-34)46(55)48-35-12-13-37-33(23-35)24-36(69(62,63)64)25-44(37)65-14-6-16-67(56,57)58/h8-13,18-26H,6-7,14-17,47H2,1-5H3,(H,48,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b50-49+,52-51+,54-53+.
What are the key properties of 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?
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 has a molecular weight of 1001.13 g/mol, XLogP of 11.02, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 144937665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).