8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid

C27H21N5O12S3 — CID 58612874

About 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid

8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid (PubChem CID 58612874) has the molecular formula C27H21N5O12S3 and a molecular weight of 703.69 g/mol. Its IUPAC name is 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid.

Molecular Properties

• Compound Name: 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid
• PubChem CID: 58612874
• Molecular Formula: C27H21N5O12S3
• Molecular Weight: 703.69 g/mol
• Exact Mass: 703.03
• IUPAC Name: 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid
• SMILES: [N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)COc2cc(SOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)c5ccc2c3c45)cc1
• InChI: InChI=1S/C27H21N5O12S3/c28-32-31-15-3-1-14(2-4-15)27(34)30-10-9-29-24(33)13-40-20-11-21(45-43-41-35)17-6-7-18-22(46-44-42-36)12-23(47(37,38)39)19-8-5-16(20)25(17)26(18)19/h1-8,11-12,35-36H,9-10,13H2,(H,29,33)(H,30,34)(H,37,38,39)
• InChIKey: KIDKKWZJZOZUEW-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 247.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	703.69
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

The IUPAC name of 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid (CID 58612874) is 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid.

What is the SMILES notation for 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

The canonical SMILES for 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid is [N-]=[N+]=Nc1ccc(C(=O)NCCNC(=O)COc2cc(SOOO)c3ccc4c(SOOO)cc(S(=O)(=O)O)c5ccc2c3c45)cc1.

What is the InChIKey of 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

The InChIKey is KIDKKWZJZOZUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5O12S3/c28-32-31-15-3-1-14(2-4-15)27(34)30-10-9-29-24(33)13-40-20-11-21(45-43-41-35)17-6-7-18-22(46-44-42-36)12-23(47(37,38)39)19-8-5-16(20)25(17)26(18)19/h1-8,11-12,35-36H,9-10,13H2,(H,29,33)(H,30,34)(H,37,38,39).

What are the key properties of 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid?

8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid has a molecular weight of 703.69 g/mol, XLogP of 5.55, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[2-[(4-azidobenzoyl)amino]ethylamino]-2-oxoethoxy]-3,6-bis(trioxidanylsulfanyl)pyrene-1-sulfonic acid is sourced from PubChem (CID 58612874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).