3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid

C26H32N6O5S — CID 166683118

IUPAC3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
SMILESC=C/C=C(\C=C/C/N=N/c1cc(C)c(/N=N/c2cc(OCCCS(=O)(=O)O)c(N)cc2C)cc1C)C(N)=O
InChIInChI=1S/C26H32N6O5S/c1-5-8-20(26(28)33)9-6-10-29-30-22-14-19(4)23(15-18(22)3)31-32-24-16-25(21(27)13-17(24)2)37-11-7-12-38(34,35)36/h5-6,8-9,13-16H,1,7,10-12,27H2,2-4H3,(H2,28,33)(H,34,35,36)/b9-6-,20-8+,30-29+,32-31+
InChIKeyUTERZYCMUHAVIF-SKXZFITASA-N
MW540.65 g/mol
LogP5.50
Rot. Bonds13

About 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid

3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid (PubChem CID 166683118) has the molecular formula C26H32N6O5S and a molecular weight of 540.65 g/mol. Its IUPAC name is 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
PubChem CID166683118
Molecular FormulaC26H32N6O5S
Molecular Weight540.65 g/mol
Exact Mass540.22
IUPAC Name3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid
SMILESC=C/C=C(\C=C/C/N=N/c1cc(C)c(/N=N/c2cc(OCCCS(=O)(=O)O)c(N)cc2C)cc1C)C(N)=O
InChIInChI=1S/C26H32N6O5S/c1-5-8-20(26(28)33)9-6-10-29-30-22-14-19(4)23(15-18(22)3)31-32-24-16-25(21(27)13-17(24)2)37-11-7-12-38(34,35)36/h5-6,8-9,13-16H,1,7,10-12,27H2,2-4H3,(H2,28,33)(H,34,35,36)/b9-6-,20-8+,30-29+,32-31+
InChIKeyUTERZYCMUHAVIF-SKXZFITASA-N
XLogP5.50
TPSA182.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.65
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid (CID 166683118) is 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid is C=C/C=C(\C=C/C/N=N/c1cc(C)c(/N=N/c2cc(OCCCS(=O)(=O)O)c(N)cc2C)cc1C)C(N)=O.
What is the InChIKey of 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
The InChIKey is UTERZYCMUHAVIF-SKXZFITASA-N. The full InChI is InChI=1S/C26H32N6O5S/c1-5-8-20(26(28)33)9-6-10-29-30-22-14-19(4)23(15-18(22)3)31-32-24-16-25(21(27)13-17(24)2)37-11-7-12-38(34,35)36/h5-6,8-9,13-16H,1,7,10-12,27H2,2-4H3,(H2,28,33)(H,34,35,36)/b9-6-,20-8+,30-29+,32-31+.
What are the key properties of 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid?
3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid has a molecular weight of 540.65 g/mol, XLogP of 5.50, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-5-[[4-[[(2Z,4E)-4-carbamoylhepta-2,4,6-trienyl]diazenyl]-2,5-dimethylphenyl]diazenyl]-4-methylphenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 166683118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).