carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium

C9H20NO5+ — CID 58868622

IUPACcarboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium
SMILESCCCOCC(O)C[N+](C)(O)CC(=O)O
InChIInChI=1S/C9H19NO5/c1-3-4-15-7-8(11)5-10(2,14)6-9(12)13/h8,11,14H,3-7H2,1-2H3/p+1
InChIKeyQUJDOQOSCOMXFY-UHFFFAOYSA-O
MW222.26 g/mol
LogP-0.31
Rot. Bonds8

About carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium

carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium (PubChem CID 58868622) has the molecular formula C9H20NO5+ and a molecular weight of 222.26 g/mol. Its IUPAC name is carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium.

Molecular Properties

Compound Namecarboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium
PubChem CID58868622
Molecular FormulaC9H20NO5+
Molecular Weight222.26 g/mol
Exact Mass222.13
IUPAC Namecarboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium
SMILESCCCOCC(O)C[N+](C)(O)CC(=O)O
InChIInChI=1S/C9H19NO5/c1-3-4-15-7-8(11)5-10(2,14)6-9(12)13/h8,11,14H,3-7H2,1-2H3/p+1
InChIKeyQUJDOQOSCOMXFY-UHFFFAOYSA-O
XLogP-0.31
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium?
The IUPAC name of carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium (CID 58868622) is carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium.
What is the SMILES notation for carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium?
The canonical SMILES for carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium is CCCOCC(O)C[N+](C)(O)CC(=O)O.
What is the InChIKey of carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium?
The InChIKey is QUJDOQOSCOMXFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19NO5/c1-3-4-15-7-8(11)5-10(2,14)6-9(12)13/h8,11,14H,3-7H2,1-2H3/p+1.
What are the key properties of carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium?
carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium has a molecular weight of 222.26 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carboxymethyl-hydroxy-(2-hydroxy-3-propoxypropyl)-methylazanium is sourced from PubChem (CID 58868622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).