6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate

C23H29NO7 — CID 53463053

IUPAC6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1OC(C(=O)[O-])C(O)C(O)C1O
InChIInChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3
InChIKeyOAIGZXXQYIJBLR-UHFFFAOYSA-N
MW431.49 g/mol
LogP-0.57
Rot. Bonds8

About 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate

6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 53463053) has the molecular formula C23H29NO7 and a molecular weight of 431.49 g/mol. Its IUPAC name is 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID53463053
Molecular FormulaC23H29NO7
Molecular Weight431.49 g/mol
Exact Mass431.19
IUPAC Name6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1OC(C(=O)[O-])C(O)C(O)C1O
InChIInChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3
InChIKeyOAIGZXXQYIJBLR-UHFFFAOYSA-N
XLogP-0.57
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate (CID 53463053) is 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate is C[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1OC(C(=O)[O-])C(O)C(O)C1O.
What is the InChIKey of 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is OAIGZXXQYIJBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO7/c1-24(2,22-19(27)17(25)18(26)21(31-22)23(28)29)13-14-30-20(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-22,25-27H,13-14H2,1-2H3.
What are the key properties of 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 431.49 g/mol, XLogP of -0.57, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-benzhydryloxyethyl(dimethyl)azaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 53463053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).