4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid

C29H40N4O12S3 — CID 158421445

IUPAC4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=N/c2cc(OCCCCS(=O)(=O)O)c(N)cc2C)c(S(=O)(=O)O)c1.Cc1ccc(OCCCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C18H23N3O8S2.C11H17NO4S/c1-12-9-14(19)17(29-7-3-4-8-30(22,23)24)11-16(12)21-20-15-6-5-13(28-2)10-18(15)31(25,26)27;1-9-4-5-11(10(12)8-9)16-6-2-3-7-17(13,14)15/h5-6,9-11H,3-4,7-8,19H2,1-2H3,(H,22,23,24)(H,25,26,27);4-5,8H,2-3,6-7,12H2,1H3,(H,13,14,15)/b21-20+;
InChIKeyHANPDWKVPUZJOO-ANVLNOONSA-N
MW732.86 g/mol
LogP4.92
Rot. Bonds16

About 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid

4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid (PubChem CID 158421445) has the molecular formula C29H40N4O12S3 and a molecular weight of 732.86 g/mol. Its IUPAC name is 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
PubChem CID158421445
Molecular FormulaC29H40N4O12S3
Molecular Weight732.86 g/mol
Exact Mass732.18
IUPAC Name4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid
SMILESCOc1ccc(/N=N/c2cc(OCCCCS(=O)(=O)O)c(N)cc2C)c(S(=O)(=O)O)c1.Cc1ccc(OCCCCS(=O)(=O)O)c(N)c1
InChIInChI=1S/C18H23N3O8S2.C11H17NO4S/c1-12-9-14(19)17(29-7-3-4-8-30(22,23)24)11-16(12)21-20-15-6-5-13(28-2)10-18(15)31(25,26)27;1-9-4-5-11(10(12)8-9)16-6-2-3-7-17(13,14)15/h5-6,9-11H,3-4,7-8,19H2,1-2H3,(H,22,23,24)(H,25,26,27);4-5,8H,2-3,6-7,12H2,1H3,(H,13,14,15)/b21-20+;
InChIKeyHANPDWKVPUZJOO-ANVLNOONSA-N
XLogP4.92
TPSA267.56 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.86
LogP ≤ 54.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

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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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
The IUPAC name of 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid (CID 158421445) is 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid.
What is the SMILES notation for 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
The canonical SMILES for 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid is COc1ccc(/N=N/c2cc(OCCCCS(=O)(=O)O)c(N)cc2C)c(S(=O)(=O)O)c1.Cc1ccc(OCCCCS(=O)(=O)O)c(N)c1.
What is the InChIKey of 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
The InChIKey is HANPDWKVPUZJOO-ANVLNOONSA-N. The full InChI is InChI=1S/C18H23N3O8S2.C11H17NO4S/c1-12-9-14(19)17(29-7-3-4-8-30(22,23)24)11-16(12)21-20-15-6-5-13(28-2)10-18(15)31(25,26)27;1-9-4-5-11(10(12)8-9)16-6-2-3-7-17(13,14)15/h5-6,9-11H,3-4,7-8,19H2,1-2H3,(H,22,23,24)(H,25,26,27);4-5,8H,2-3,6-7,12H2,1H3,(H,13,14,15)/b21-20+;.
What are the key properties of 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid?
4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid has a molecular weight of 732.86 g/mol, XLogP of 4.92, 16 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-4-methylphenoxy)butane-1-sulfonic acid;2-[[4-amino-2-methyl-5-(4-sulfobutoxy)phenyl]diazenyl]-5-methoxybenzenesulfonic acid is sourced from PubChem (CID 158421445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).