dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium

C9H16NO6+ — CID 19602270

IUPACdicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium
SMILESC=CCOCC(O)C[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-3-4-16-6-7(11)5-10(2,8(12)13)9(14)15/h3,7,11H,1,4-6H2,2H3,(H-,12,13,14,15)/p+1
InChIKeyZNBOXZUFZBACBE-UHFFFAOYSA-O
MW234.23 g/mol
LogP0.35
Rot. Bonds6

About dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium

dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium (PubChem CID 19602270) has the molecular formula C9H16NO6+ and a molecular weight of 234.23 g/mol. Its IUPAC name is dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium.

Molecular Properties

Compound Namedicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium
PubChem CID19602270
Molecular FormulaC9H16NO6+
Molecular Weight234.23 g/mol
Exact Mass234.10
IUPAC Namedicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium
SMILESC=CCOCC(O)C[N+](C)(C(=O)O)C(=O)O
InChIInChI=1S/C9H15NO6/c1-3-4-16-6-7(11)5-10(2,8(12)13)9(14)15/h3,7,11H,1,4-6H2,2H3,(H-,12,13,14,15)/p+1
InChIKeyZNBOXZUFZBACBE-UHFFFAOYSA-O
XLogP0.35
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.23
LogP ≤ 50.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 18593552
CID 18593552
CID 2793817
CID 2793817
CID 44146282
CID 44146282
CID 12135725
CID 12135725
CID 12135726
CID 12135726
CID 12135732
CID 12135732
CID 23227967
CID 23227967
CID 88311363
CID 88311363
CID 88311366
CID 88311366
CID 118345089
CID 118345089
CID 118348389
CID 118348389
CID 118348393
CID 118348393

Frequently Asked Questions

What is the IUPAC name of dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium?
The IUPAC name of dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium (CID 19602270) is dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium.
What is the SMILES notation for dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium?
The canonical SMILES for dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium is C=CCOCC(O)C[N+](C)(C(=O)O)C(=O)O.
What is the InChIKey of dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium?
The InChIKey is ZNBOXZUFZBACBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO6/c1-3-4-16-6-7(11)5-10(2,8(12)13)9(14)15/h3,7,11H,1,4-6H2,2H3,(H-,12,13,14,15)/p+1.
What are the key properties of dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium?
dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium has a molecular weight of 234.23 g/mol, XLogP of 0.35, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dicarboxy-(2-hydroxy-3-prop-2-enoxypropyl)-methylazanium is sourced from PubChem (CID 19602270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).