(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium

C25H33N2O6+ — CID 75162816

IUPAC(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2CCc2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O
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/p+1
InChIKeyCXPKQHSXFUNBMP-UHFFFAOYSA-O
MW457.55 g/mol
LogP1.28
Rot. Bonds6

About (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium

(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium (PubChem CID 75162816) has the molecular formula C25H33N2O6+ and a molecular weight of 457.55 g/mol. Its IUPAC name is (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium.

Molecular Properties

Compound Name(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium
PubChem CID75162816
Molecular FormulaC25H33N2O6+
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium
SMILESC[N+](C)(CCCN1c2ccccc2CCc2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O
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/p+1
InChIKeyCXPKQHSXFUNBMP-UHFFFAOYSA-O
XLogP1.28
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 51.28
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 (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium?
The IUPAC name of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium (CID 75162816) is (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium.
What is the SMILES notation for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium?
The canonical SMILES for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium is C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)C1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium?
The InChIKey is CXPKQHSXFUNBMP-UHFFFAOYSA-O. 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/p+1.
What are the key properties of (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium?
(6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium has a molecular weight of 457.55 g/mol, XLogP of 1.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-carboxy-3,4,5-trihydroxyoxan-2-yl)-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]-dimethylazanium is sourced from PubChem (CID 75162816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).