carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium

C22H50N2O5S+2 — CID 90688453

IUPACcarboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)O.C[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C16H33NO2.C6H15NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-7(2,3)5-4-6-11(8,9)10/h4-15H2,1-3H3;4-6H2,1-3H3/p+2
InChIKeyPQHPBDWFQGKAIZ-UHFFFAOYSA-P
MW454.72 g/mol
LogP4.04
Rot. Bonds17

About carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium

carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium (PubChem CID 90688453) has the molecular formula C22H50N2O5S+2 and a molecular weight of 454.72 g/mol. Its IUPAC name is carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium.

Molecular Properties

Compound Namecarboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium
PubChem CID90688453
Molecular FormulaC22H50N2O5S+2
Molecular Weight454.72 g/mol
Exact Mass454.34
IUPAC Namecarboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium
SMILESCCCCCCCCCCCC[N+](C)(C)CC(=O)O.C[N+](C)(C)CCCS(=O)(=O)O
InChIInChI=1S/C16H33NO2.C6H15NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-7(2,3)5-4-6-11(8,9)10/h4-15H2,1-3H3;4-6H2,1-3H3/p+2
InChIKeyPQHPBDWFQGKAIZ-UHFFFAOYSA-P
XLogP4.04
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.72
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium?
The IUPAC name of carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium (CID 90688453) is carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium.
What is the SMILES notation for carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium?
The canonical SMILES for carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium is CCCCCCCCCCCC[N+](C)(C)CC(=O)O.C[N+](C)(C)CCCS(=O)(=O)O.
What is the InChIKey of carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium?
The InChIKey is PQHPBDWFQGKAIZ-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H33NO2.C6H15NO3S/c1-4-5-6-7-8-9-10-11-12-13-14-17(2,3)15-16(18)19;1-7(2,3)5-4-6-11(8,9)10/h4-15H2,1-3H3;4-6H2,1-3H3/p+2.
What are the key properties of carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium?
carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium has a molecular weight of 454.72 g/mol, XLogP of 4.04, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-dodecyl-dimethylazanium;trimethyl(3-sulfopropyl)azanium is sourced from PubChem (CID 90688453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).