(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate

C25H32N2O6 — CID 46176835

IUPAC(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/t20-,21-,22+,23-,24+/m0/s1
InChIKeyCXPKQHSXFUNBMP-OSFFKXSWSA-N
MW456.54 g/mol
LogP-0.05
Rot. Bonds6

About (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate

(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 46176835) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Name(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID46176835
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Name(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESC[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/t20-,21-,22+,23-,24+/m0/s1
InChIKeyCXPKQHSXFUNBMP-OSFFKXSWSA-N
XLogP-0.05
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 5-0.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate (CID 46176835) is (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate is C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is CXPKQHSXFUNBMP-OSFFKXSWSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-27(2,24-22(30)20(28)21(29)23(33-24)25(31)32)15-7-14-26-18-10-5-3-8-16(18)12-13-17-9-4-6-11-19(17)26/h3-6,8-11,20-24,28-30H,7,12-15H2,1-2H3/t20-,21-,22+,23-,24+/m0/s1.
What are the key properties of (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate?
(2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 456.54 g/mol, XLogP of -0.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5R,6R)-6-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl-dimethylazaniumyl]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 46176835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).