3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate

C13H27NO11S3 — CID 162697380

IUPAC3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
SMILESO=C(O)CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C13H27NO11S3/c15-13(16)5-1-6-14(7-2-10-26(17,18)19,8-3-11-27(20,21)22)9-4-12-28(23,24)25/h1-12H2,(H3-,15,16,17,18,19,20,21,22,23,24,25)
InChIKeyAPPQYJSNGGCCQX-UHFFFAOYSA-N
MW469.56 g/mol
LogP-0.84
Rot. Bonds16

About 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate

3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate (PubChem CID 162697380) has the molecular formula C13H27NO11S3 and a molecular weight of 469.56 g/mol. Its IUPAC name is 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
PubChem CID162697380
Molecular FormulaC13H27NO11S3
Molecular Weight469.56 g/mol
Exact Mass469.07
IUPAC Name3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
SMILESO=C(O)CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)O)CCCS(=O)(=O)O
InChIInChI=1S/C13H27NO11S3/c15-13(16)5-1-6-14(7-2-10-26(17,18)19,8-3-11-27(20,21)22)9-4-12-28(23,24)25/h1-12H2,(H3-,15,16,17,18,19,20,21,22,23,24,25)
InChIKeyAPPQYJSNGGCCQX-UHFFFAOYSA-N
XLogP-0.84
TPSA203.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
3-[3-Carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697357
4-[Bis(3-sulfopropyl)amino]butanoic acid
CID 162697358
3-Carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium
CID 163978847
Levocarnitine Impurity 7
CID 13800331
(3-Carboxy-2-sulfopropyl)-trimethylazanium
CID 13800332
4-[Butyl(ethyl)sulfamoyl]butanoic acid
CID 28773927
4-(Dibutylsulfamoyl)butanoic acid
CID 28982447
4-[Methyl(propylsulfonyl)amino]butanoic acid
CID 39245746

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate (CID 162697380) is 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate is O=C(O)CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)O)CCCS(=O)(=O)O.
What is the InChIKey of 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The InChIKey is APPQYJSNGGCCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO11S3/c15-13(16)5-1-6-14(7-2-10-26(17,18)19,8-3-11-27(20,21)22)9-4-12-28(23,24)25/h1-12H2,(H3-,15,16,17,18,19,20,21,22,23,24,25).
What are the key properties of 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate has a molecular weight of 469.56 g/mol, XLogP of -0.84, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 162697380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).