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

C10H21NO8S2 — CID 162697357

IUPAC3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate
SMILESO=C(O)CCC[NH+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)O
InChIInChI=1S/C10H21NO8S2/c12-10(13)4-1-5-11(6-2-8-20(14,15)16)7-3-9-21(17,18)19/h1-9H2,(H,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyAIYYZHFOMPIGGA-UHFFFAOYSA-N
MW347.41 g/mol
LogP-2.05
Rot. Bonds12

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

3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate (PubChem CID 162697357) has the molecular formula C10H21NO8S2 and a molecular weight of 347.41 g/mol. Its IUPAC name is 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate
PubChem CID162697357
Molecular FormulaC10H21NO8S2
Molecular Weight347.41 g/mol
Exact Mass347.07
IUPAC Name3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate
SMILESO=C(O)CCC[NH+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)O
InChIInChI=1S/C10H21NO8S2/c12-10(13)4-1-5-11(6-2-8-20(14,15)16)7-3-9-21(17,18)19/h1-9H2,(H,12,13)(H,14,15,16)(H,17,18,19)
InChIKeyAIYYZHFOMPIGGA-UHFFFAOYSA-N
XLogP-2.05
TPSA153.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 5-2.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
4-[(3-Carboxy-2-sulfopropyl)amino]-4-oxobutanoic acid
CID 57945501
4-(2-Aminoethylamino)-2-sulfobutanoic acid
CID 87422567
4-(3-Aminopropylamino)-2-sulfobutanoic acid
CID 87422643
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
4-[(3-Carboxy-2-sulfopropyl)amino]-4-hydroxybutanoic acid
CID 146600490
4-(3-Sulfopropylamino)butanoic acid
CID 148982684
4-(Methylamino)-2-sulfobutanoic acid
CID 157736765
3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide
CID 159621675
4-[Bis(3-sulfopropyl)amino]butanoic acid
CID 162697358
3-[3-Carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697380
3-Carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium
CID 163978847

Frequently Asked Questions

What is the IUPAC name of 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate (CID 162697357) is 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate is O=C(O)CCC[NH+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)O.
What is the InChIKey of 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
The InChIKey is AIYYZHFOMPIGGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO8S2/c12-10(13)4-1-5-11(6-2-8-20(14,15)16)7-3-9-21(17,18)19/h1-9H2,(H,12,13)(H,14,15,16)(H,17,18,19).
What are the key properties of 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate?
3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate has a molecular weight of 347.41 g/mol, XLogP of -2.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate is sourced from PubChem (CID 162697357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).