(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide

C25H30BrNO3 — CID 24845531

IUPAC(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide
SMILESC[N+]1(C2CCCCC2)CCC(OC(=O)C2c3ccccc3Oc3ccccc32)C1.[Br-]
InChIInChI=1S/C25H30NO3.BrH/c1-26(18-9-3-2-4-10-18)16-15-19(17-26)28-25(27)24-20-11-5-7-13-22(20)29-23-14-8-6-12-21(23)24;/h5-8,11-14,18-19,24H,2-4,9-10,15-17H2,1H3;1H/q+1;/p-1
InChIKeyYYKPOWISPKGAJU-UHFFFAOYSA-M
MW472.42 g/mol
LogP2.02
Rot. Bonds3

About (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide

(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide (PubChem CID 24845531) has the molecular formula C25H30BrNO3 and a molecular weight of 472.42 g/mol. Its IUPAC name is (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide.

Molecular Properties

Compound Name(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide
PubChem CID24845531
Molecular FormulaC25H30BrNO3
Molecular Weight472.42 g/mol
Exact Mass471.14
IUPAC Name(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide
SMILESC[N+]1(C2CCCCC2)CCC(OC(=O)C2c3ccccc3Oc3ccccc32)C1.[Br-]
InChIInChI=1S/C25H30NO3.BrH/c1-26(18-9-3-2-4-10-18)16-15-19(17-26)28-25(27)24-20-11-5-7-13-22(20)29-23-14-8-6-12-21(23)24;/h5-8,11-14,18-19,24H,2-4,9-10,15-17H2,1H3;1H/q+1;/p-1
InChIKeyYYKPOWISPKGAJU-UHFFFAOYSA-M
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide?
The IUPAC name of (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide (CID 24845531) is (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide.
What is the SMILES notation for (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide?
The canonical SMILES for (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide is C[N+]1(C2CCCCC2)CCC(OC(=O)C2c3ccccc3Oc3ccccc32)C1.[Br-].
What is the InChIKey of (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide?
The InChIKey is YYKPOWISPKGAJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H30NO3.BrH/c1-26(18-9-3-2-4-10-18)16-15-19(17-26)28-25(27)24-20-11-5-7-13-22(20)29-23-14-8-6-12-21(23)24;/h5-8,11-14,18-19,24H,2-4,9-10,15-17H2,1H3;1H/q+1;/p-1.
What are the key properties of (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide?
(1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide has a molecular weight of 472.42 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclohexyl-1-methylpyrrolidin-1-ium-3-yl) 9H-xanthene-9-carboxylate bromide is sourced from PubChem (CID 24845531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).