2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium

C23H30NO7+ — CID 131769988

IUPAC2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium
SMILESC[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
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/p+1/t17-,18-,19+,21-,22?/m0/s1
InChIKeyOAIGZXXQYIJBLR-VAUIJEFBSA-O
MW432.49 g/mol
LogP0.76
Rot. Bonds8

About 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium

2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium (PubChem CID 131769988) has the molecular formula C23H30NO7+ and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium.

Molecular Properties

Compound Name2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium
PubChem CID131769988
Molecular FormulaC23H30NO7+
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium
SMILESC[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
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/p+1/t17-,18-,19+,21-,22?/m0/s1
InChIKeyOAIGZXXQYIJBLR-VAUIJEFBSA-O
XLogP0.76
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium?
The IUPAC name of 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium (CID 131769988) is 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium.
What is the SMILES notation for 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium?
The canonical SMILES for 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium is C[N+](C)(CCOC(c1ccccc1)c1ccccc1)C1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium?
The InChIKey is OAIGZXXQYIJBLR-VAUIJEFBSA-O. 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/p+1/t17-,18-,19+,21-,22?/m0/s1.
What are the key properties of 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium?
2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium has a molecular weight of 432.49 g/mol, XLogP of 0.76, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryloxyethyl-[(3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]-dimethylazanium is sourced from PubChem (CID 131769988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).