7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

C23H21N3O10S3 — CID 137492471

IUPAC7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
SMILESNc1ccc(/N=N/c2ccc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C23H21N3O10S3/c24-21-6-7-22(19-5-3-16(12-20(19)21)38(30,31)32)26-25-15-2-4-18-14(10-15)11-17(39(33,34)35)13-23(18)36-8-1-9-37(27,28)29/h2-7,10-13H,1,8-9,24H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)/b26-25+
InChIKeyKETDWWPLNHJDJT-OCEACIFDSA-N
MW595.63 g/mol
LogP4.14
Rot. Bonds9

About 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid

7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (PubChem CID 137492471) has the molecular formula C23H21N3O10S3 and a molecular weight of 595.63 g/mol. Its IUPAC name is 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
PubChem CID137492471
Molecular FormulaC23H21N3O10S3
Molecular Weight595.63 g/mol
Exact Mass595.04
IUPAC Name7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
SMILESNc1ccc(/N=N/c2ccc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c2ccc(S(=O)(=O)O)cc12
InChIInChI=1S/C23H21N3O10S3/c24-21-6-7-22(19-5-3-16(12-20(19)21)38(30,31)32)26-25-15-2-4-18-14(10-15)11-17(39(33,34)35)13-23(18)36-8-1-9-37(27,28)29/h2-7,10-13H,1,8-9,24H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)/b26-25+
InChIKeyKETDWWPLNHJDJT-OCEACIFDSA-N
XLogP4.14
TPSA223.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.63
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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'}

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Related Compounds

7-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2,5-dimethoxyphenyl]diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 137493180
8-amino-5-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87409528
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
4-[[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]benzoic acid
CID 170961674
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
sodium 8-amino-5-[[4-[(E)-2-[4-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-2-sulfophenyl]ethenyl]-3-sulfophenyl]diazenyl]naphthalene-2-sulfonic acid
CID 54599676
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
CID 170845569
CID 170845569
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-amino-6-sulfonaphthalen-1-yl)diazenyl]phenyl]-oxido-oxophosphanium
CID 139649873
7-[(4-amino-3-methoxybenzoyl)amino]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid
CID 126503738
5-amino-8-[(3-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
CID 87411050

Frequently Asked Questions

What is the IUPAC name of 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
The IUPAC name of 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid (CID 137492471) is 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid.
What is the SMILES notation for 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
The canonical SMILES for 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is Nc1ccc(/N=N/c2ccc3c(OCCCS(=O)(=O)O)cc(S(=O)(=O)O)cc3c2)c2ccc(S(=O)(=O)O)cc12.
What is the InChIKey of 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
The InChIKey is KETDWWPLNHJDJT-OCEACIFDSA-N. The full InChI is InChI=1S/C23H21N3O10S3/c24-21-6-7-22(19-5-3-16(12-20(19)21)38(30,31)32)26-25-15-2-4-18-14(10-15)11-17(39(33,34)35)13-23(18)36-8-1-9-37(27,28)29/h2-7,10-13H,1,8-9,24H2,(H,27,28,29)(H,30,31,32)(H,33,34,35)/b26-25+.
What are the key properties of 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid?
7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid has a molecular weight of 595.63 g/mol, XLogP of 4.14, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-amino-6-sulfonaphthalen-1-yl)diazenyl]-4-(3-sulfopropoxy)naphthalene-2-sulfonic acid is sourced from PubChem (CID 137492471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).