3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

C20H31N3O13S3 — CID 158164860

IUPAC3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILES[N-]=[N+]=NCCCCC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C20H31N3O13S3/c21-23-22-7-2-1-6-17(24)16-14-18(34-8-3-11-37(25,26)27)20(36-10-5-13-39(31,32)33)19(15-16)35-9-4-12-38(28,29)30/h14-15H,1-13H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKeyGRQBWVLBPHYNGD-UHFFFAOYSA-N
MW617.68 g/mol
LogP2.32
Rot. Bonds21

About 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid

3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (PubChem CID 158164860) has the molecular formula C20H31N3O13S3 and a molecular weight of 617.68 g/mol. Its IUPAC name is 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
PubChem CID158164860
Molecular FormulaC20H31N3O13S3
Molecular Weight617.68 g/mol
Exact Mass617.10
IUPAC Name3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid
SMILES[N-]=[N+]=NCCCCC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1
InChIInChI=1S/C20H31N3O13S3/c21-23-22-7-2-1-6-17(24)16-14-18(34-8-3-11-37(25,26)27)20(36-10-5-13-39(31,32)33)19(15-16)35-9-4-12-38(28,29)30/h14-15H,1-13H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)
InChIKeyGRQBWVLBPHYNGD-UHFFFAOYSA-N
XLogP2.32
TPSA256.63 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.68
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The IUPAC name of 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid (CID 158164860) is 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid.
What is the SMILES notation for 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The canonical SMILES for 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is [N-]=[N+]=NCCCCC(=O)c1cc(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c(OCCCS(=O)(=O)O)c1.
What is the InChIKey of 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
The InChIKey is GRQBWVLBPHYNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O13S3/c21-23-22-7-2-1-6-17(24)16-14-18(34-8-3-11-37(25,26)27)20(36-10-5-13-39(31,32)33)19(15-16)35-9-4-12-38(28,29)30/h14-15H,1-13H2,(H,25,26,27)(H,28,29,30)(H,31,32,33).
What are the key properties of 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid?
3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid has a molecular weight of 617.68 g/mol, XLogP of 2.32, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(5-azidopentanoyl)-2,3-bis(3-sulfopropoxy)phenoxy]propane-1-sulfonic acid is sourced from PubChem (CID 158164860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).