2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium

C10H16NO4+ — CID 7055966

IUPAC2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC(O)O)cc1O
InChIInChI=1S/C10H15NO4/c1-15-9-3-2-7(4-8(9)12)5-11-6-10(13)14/h2-4,10-14H,5-6H2,1H3/p+1
InChIKeyXCMKAJLQZLXOQI-UHFFFAOYSA-O
MW214.24 g/mol
LogP-1.23
Rot. Bonds5

About 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium

2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium (PubChem CID 7055966) has the molecular formula C10H16NO4+ and a molecular weight of 214.24 g/mol. Its IUPAC name is 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium.

Molecular Properties

Compound Name2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium
PubChem CID7055966
Molecular FormulaC10H16NO4+
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Name2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium
SMILESCOc1ccc(C[NH2+]CC(O)O)cc1O
InChIInChI=1S/C10H15NO4/c1-15-9-3-2-7(4-8(9)12)5-11-6-10(13)14/h2-4,10-14H,5-6H2,1H3/p+1
InChIKeyXCMKAJLQZLXOQI-UHFFFAOYSA-O
XLogP-1.23
TPSA86.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
The IUPAC name of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium (CID 7055966) is 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium.
What is the SMILES notation for 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
The canonical SMILES for 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium is COc1ccc(C[NH2+]CC(O)O)cc1O.
What is the InChIKey of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
The InChIKey is XCMKAJLQZLXOQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H15NO4/c1-15-9-3-2-7(4-8(9)12)5-11-6-10(13)14/h2-4,10-14H,5-6H2,1H3/p+1.
What are the key properties of 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium?
2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium has a molecular weight of 214.24 g/mol, XLogP of -1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyethyl-[(3-hydroxy-4-methoxyphenyl)methyl]azanium is sourced from PubChem (CID 7055966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).