trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium

C9H20NO5+ — CID 87445785

IUPACtrimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
SMILESC[N+](C)(C)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H20NO5/c1-10(2,3)6(4-11)8(14)9(15)7(13)5-12/h4,6-9,12-15H,5H2,1-3H3/q+1/t6-,7+,8+,9+/m0/s1
InChIKeyPTJJUDUQDZFPPS-JQCXWYLXSA-N
MW222.26 g/mol
LogP-2.66
Rot. Bonds6

About trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium

trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium (PubChem CID 87445785) has the molecular formula C9H20NO5+ and a molecular weight of 222.26 g/mol. Its IUPAC name is trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
PubChem CID87445785
Molecular FormulaC9H20NO5+
Molecular Weight222.26 g/mol
Exact Mass222.13
IUPAC Nametrimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium
SMILESC[N+](C)(C)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H20NO5/c1-10(2,3)6(4-11)8(14)9(15)7(13)5-12/h4,6-9,12-15H,5H2,1-3H3/q+1/t6-,7+,8+,9+/m0/s1
InChIKeyPTJJUDUQDZFPPS-JQCXWYLXSA-N
XLogP-2.66
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
The IUPAC name of trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium (CID 87445785) is trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium.
What is the SMILES notation for trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
The canonical SMILES for trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium is C[N+](C)(C)[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
The InChIKey is PTJJUDUQDZFPPS-JQCXWYLXSA-N. The full InChI is InChI=1S/C9H20NO5/c1-10(2,3)6(4-11)8(14)9(15)7(13)5-12/h4,6-9,12-15H,5H2,1-3H3/q+1/t6-,7+,8+,9+/m0/s1.
What are the key properties of trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium?
trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium has a molecular weight of 222.26 g/mol, XLogP of -2.66, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]azanium is sourced from PubChem (CID 87445785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).