(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

C24H40NO2+ — CID 124853506

IUPAC(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C24H40NO2/c1-19(2)23-12-11-20(3)15-24(23)27-18-22(26)17-25(13-7-8-14-25)16-21-9-5-4-6-10-21/h4-6,9-10,19-20,22-24,26H,7-8,11-18H2,1-3H3/q+1/t20-,22-,23-,24+/m1/s1
InChIKeyQLVGGLZNWFXOKW-BUZMGHMJSA-N
MW374.59 g/mol
LogP4.64
Rot. Bonds8

About (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol

(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (PubChem CID 124853506) has the molecular formula C24H40NO2+ and a molecular weight of 374.59 g/mol. Its IUPAC name is (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
PubChem CID124853506
Molecular FormulaC24H40NO2+
Molecular Weight374.59 g/mol
Exact Mass374.31
IUPAC Name(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1
InChIInChI=1S/C24H40NO2/c1-19(2)23-12-11-20(3)15-24(23)27-18-22(26)17-25(13-7-8-14-25)16-21-9-5-4-6-10-21/h4-6,9-10,19-20,22-24,26H,7-8,11-18H2,1-3H3/q+1/t20-,22-,23-,24+/m1/s1
InChIKeyQLVGGLZNWFXOKW-BUZMGHMJSA-N
XLogP4.64
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-(4-benzylpiperidin-1-yl)-3-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 7386899
1-(1-benzylpyrrolidin-1-ium-1-yl)-3-butoxypropan-2-ol chloride
CID 45283755
(2S)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 124721500
(2S)-1-(benzimidazol-1-yl)-3-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol
CID 124867516
1-(1-benzyl-4-methylpiperidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 91670465
(2R)-1-[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxy-3-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ol
CID 40592126
1-(1-benzylpiperidin-1-ium-1-yl)-3-[3-[3-(1-benzylpiperidin-1-ium-1-yl)-2-hydroxypropoxy]phenoxy]propan-2-ol
CID 3064785
2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-1-phenylethanone
CID 43798246
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-(4-phenylphenoxy)propan-2-ol
CID 51859235
(2R)-1-(1-benzylazepan-1-ium-1-yl)-3-[(4-methylphenyl)methoxy]propan-2-ol
CID 100798861
diethyl-[(2S)-2-hydroxy-3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropyl]-methylazanium
CID 124768566
1-(3-aminophenyl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanol
CID 62268624

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The IUPAC name of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol (CID 124853506) is (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol.
What is the SMILES notation for (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The canonical SMILES for (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC[C@H](O)C[N+]1(Cc2ccccc2)CCCC1.
What is the InChIKey of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
The InChIKey is QLVGGLZNWFXOKW-BUZMGHMJSA-N. The full InChI is InChI=1S/C24H40NO2/c1-19(2)23-12-11-20(3)15-24(23)27-18-22(26)17-25(13-7-8-14-25)16-21-9-5-4-6-10-21/h4-6,9-10,19-20,22-24,26H,7-8,11-18H2,1-3H3/q+1/t20-,22-,23-,24+/m1/s1.
What are the key properties of (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol?
(2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol has a molecular weight of 374.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1-benzylpyrrolidin-1-ium-1-yl)-3-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropan-2-ol is sourced from PubChem (CID 124853506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).