3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium

C9H20NO8S2+ — CID 163978847

IUPAC3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium
SMILESO=C(O)CCC[NH+](CCCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C9H19NO8S2/c11-9(12)3-1-4-10(6-8-20(16,17)18)5-2-7-19(13,14)15/h1-8H2,(H,11,12)(H,13,14,15)(H,16,17,18)/p+1
InChIKeySWONOGNNJNDYJD-UHFFFAOYSA-O
MW334.39 g/mol
LogP-2.10
Rot. Bonds11

About 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium

3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium (PubChem CID 163978847) has the molecular formula C9H20NO8S2+ and a molecular weight of 334.39 g/mol. Its IUPAC name is 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium
PubChem CID163978847
Molecular FormulaC9H20NO8S2+
Molecular Weight334.39 g/mol
Exact Mass334.06
IUPAC Name3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium
SMILESO=C(O)CCC[NH+](CCCS(=O)(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C9H19NO8S2/c11-9(12)3-1-4-10(6-8-20(16,17)18)5-2-7-19(13,14)15/h1-8H2,(H,11,12)(H,13,14,15)(H,16,17,18)/p+1
InChIKeySWONOGNNJNDYJD-UHFFFAOYSA-O
XLogP-2.10
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 5-2.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
3-[3-Carboxypropyl(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697357
4-[Bis(3-sulfopropyl)amino]butanoic acid
CID 162697358
3-[3-Carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697380

Frequently Asked Questions

What is the IUPAC name of 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium?
The IUPAC name of 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium (CID 163978847) is 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium?
The canonical SMILES for 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium is O=C(O)CCC[NH+](CCCS(=O)(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium?
The InChIKey is SWONOGNNJNDYJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO8S2/c11-9(12)3-1-4-10(6-8-20(16,17)18)5-2-7-19(13,14)15/h1-8H2,(H,11,12)(H,13,14,15)(H,16,17,18)/p+1.
What are the key properties of 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium?
3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium has a molecular weight of 334.39 g/mol, XLogP of -2.10, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxypropyl-(2-sulfoethyl)-(3-sulfopropyl)azanium is sourced from PubChem (CID 163978847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).