[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate

C29H32NO3+ — CID 87198020

IUPAC[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate
SMILESC[N+]1(CCCc2ccccc2)CCCC1C(OC=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H32NO3/c1-30(19-9-13-22-11-3-2-4-12-22)20-10-18-27(30)28(33-21-31)29(32)25-16-7-5-14-23(25)24-15-6-8-17-26(24)29/h2-8,11-12,14-17,21,27-28,32H,9-10,13,18-20H2,1H3/q+1
InChIKeyXLDAQUDPJBCOCB-UHFFFAOYSA-N
MW442.58 g/mol
LogP4.69
Rot. Bonds8

About [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate

[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate (PubChem CID 87198020) has the molecular formula C29H32NO3+ and a molecular weight of 442.58 g/mol. Its IUPAC name is [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate.

Molecular Properties

Compound Name[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate
PubChem CID87198020
Molecular FormulaC29H32NO3+
Molecular Weight442.58 g/mol
Exact Mass442.24
IUPAC Name[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate
SMILESC[N+]1(CCCc2ccccc2)CCCC1C(OC=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C29H32NO3/c1-30(19-9-13-22-11-3-2-4-12-22)20-10-18-27(30)28(33-21-31)29(32)25-16-7-5-14-23(25)24-15-6-8-17-26(24)29/h2-8,11-12,14-17,21,27-28,32H,9-10,13,18-20H2,1H3/q+1
InChIKeyXLDAQUDPJBCOCB-UHFFFAOYSA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.58
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-methyl-1-(3-pyridin-3-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902525
(2R)-2-ethyl-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium
CID 58772950
[(1R)-1-methyl-1-(3-pyridin-3-ylpropyl)piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11510531
[(2R)-1-methyl-1-(3-pyridin-2-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902646
[(1R)-1-methyl-1-(2-pyrimidin-5-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902151
[(1R)-1-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902055
[(2R)-1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 66901927
[(2R)-1-methyl-1-(3-pyridin-4-ylpropyl)pyrrolidin-1-ium-2-yl]methyl 2-hydroxy-2,2-diphenylacetate
CID 66902641
[(1R)-1-methyl-1-(2-pyrazin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 9-hydroxyfluorene-9-carboxylate
CID 66902462
[(3R)-1-(9-hydroxyfluoren-9-yl)-3-pyridin-4-yl-4-pyrrolidin-1-ylbutyl] formate
CID 87800522
(2R)-2-methyl-1-(7-phenyl-2-propan-2-yloxyheptanoyl)pyrrolidin-1-ium-1-carbaldehyde
CID 57049852
[(1R)-1-methyl-1-[2-(1,2-oxazol-3-yl)ethyl]piperidin-1-ium-3-yl] 9-hydroxyfluorene-9-carboxylate
CID 11633111

Frequently Asked Questions

What is the IUPAC name of [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate?
The IUPAC name of [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate (CID 87198020) is [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate.
What is the SMILES notation for [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate?
The canonical SMILES for [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate is C[N+]1(CCCc2ccccc2)CCCC1C(OC=O)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate?
The InChIKey is XLDAQUDPJBCOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO3/c1-30(19-9-13-22-11-3-2-4-12-22)20-10-18-27(30)28(33-21-31)29(32)25-16-7-5-14-23(25)24-15-6-8-17-26(24)29/h2-8,11-12,14-17,21,27-28,32H,9-10,13,18-20H2,1H3/q+1.
What are the key properties of [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate?
[(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate has a molecular weight of 442.58 g/mol, XLogP of 4.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(9-hydroxyfluoren-9-yl)-[1-methyl-1-(3-phenylpropyl)pyrrolidin-1-ium-2-yl]methyl] formate is sourced from PubChem (CID 87198020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).