3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid

C22H30N2O11S2 — CID 88558731

IUPAC3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid
SMILESCCCOc1c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c1C#CCN
InChIInChI=1S/C22H30N2O11S2/c1-2-11-33-19-16(7-3-9-23)20(34-12-5-14-36(27,28)29)18(22(25)26)21(17(19)8-4-10-24)35-13-6-15-37(30,31)32/h2,5-6,9-15,23-24H2,1H3,(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyZGZIVOSDPKHNPT-UHFFFAOYSA-N
MW562.62 g/mol
LogP0.11
Rot. Bonds14

About 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid

3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid (PubChem CID 88558731) has the molecular formula C22H30N2O11S2 and a molecular weight of 562.62 g/mol. Its IUPAC name is 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid.

Molecular Properties

Compound Name3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid
PubChem CID88558731
Molecular FormulaC22H30N2O11S2
Molecular Weight562.62 g/mol
Exact Mass562.13
IUPAC Name3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid
SMILESCCCOc1c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c1C#CCN
InChIInChI=1S/C22H30N2O11S2/c1-2-11-33-19-16(7-3-9-23)20(34-12-5-14-36(27,28)29)18(22(25)26)21(17(19)8-4-10-24)35-13-6-15-37(30,31)32/h2,5-6,9-15,23-24H2,1H3,(H,25,26)(H,27,28,29)(H,30,31,32)
InChIKeyZGZIVOSDPKHNPT-UHFFFAOYSA-N
XLogP0.11
TPSA225.77 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.62
LogP ≤ 50.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic 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-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
The IUPAC name of 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid (CID 88558731) is 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid.
What is the SMILES notation for 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
The canonical SMILES for 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid is CCCOc1c(C#CCN)c(OCCCS(=O)(=O)O)c(C(=O)O)c(OCCCS(=O)(=O)O)c1C#CCN.
What is the InChIKey of 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
The InChIKey is ZGZIVOSDPKHNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O11S2/c1-2-11-33-19-16(7-3-9-23)20(34-12-5-14-36(27,28)29)18(22(25)26)21(17(19)8-4-10-24)35-13-6-15-37(30,31)32/h2,5-6,9-15,23-24H2,1H3,(H,25,26)(H,27,28,29)(H,30,31,32).
What are the key properties of 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid?
3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid has a molecular weight of 562.62 g/mol, XLogP of 0.11, 14 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(3-aminoprop-1-ynyl)-4-propoxy-2,6-bis(3-sulfopropoxy)benzoic acid is sourced from PubChem (CID 88558731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).