cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate

C21H35CsNO3+ — CID 176937866

IUPACcesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate
SMILESCC.COC(=O)C12CCC[N+]1(C)CC(OCc1cccc(C)c1)C2.[CH3-].[Cs+]
InChIInChI=1S/C18H26NO3.C2H6.CH3.Cs/c1-14-6-4-7-15(10-14)13-22-16-11-18(17(20)21-3)8-5-9-19(18,2)12-16;1-2;;/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3;1-2H3;1H3;/q+1;;-1;+1
InChIKeyXUBXEEVOFLXHNZ-UHFFFAOYSA-N
MW482.42 g/mol
LogP0.92
Rot. Bonds4

About cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate

cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate (PubChem CID 176937866) has the molecular formula C21H35CsNO3+ and a molecular weight of 482.42 g/mol. Its IUPAC name is cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate.

Molecular Properties

Compound Namecesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate
PubChem CID176937866
Molecular FormulaC21H35CsNO3+
Molecular Weight482.42 g/mol
Exact Mass482.17
IUPAC Namecesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate
SMILESCC.COC(=O)C12CCC[N+]1(C)CC(OCc1cccc(C)c1)C2.[CH3-].[Cs+]
InChIInChI=1S/C18H26NO3.C2H6.CH3.Cs/c1-14-6-4-7-15(10-14)13-22-16-11-18(17(20)21-3)8-5-9-19(18,2)12-16;1-2;;/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3;1-2H3;1H3;/q+1;;-1;+1
InChIKeyXUBXEEVOFLXHNZ-UHFFFAOYSA-N
XLogP0.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.42
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 138553616
cis-(1R,3S)-3-[(3-methylphenyl)methoxy]cyclohexan-1-ol
CID 141095179
methyl 1-(3-methylbenzoyl)cyclobutane-1-carboxylate
CID 116922080
4-[(3-methylphenyl)methoxy]cyclohexan-1-amine
CID 62807401
4-[(3-methylphenyl)methoxy]piperidine;hydrochloride
CID 45075442
N-[4-[(3-methylphenyl)methoxy]cyclohexylidene]hydroxylamine
CID 113414232
N-cyclobutyl-6-[(3-methylphenyl)methoxy]pyridine-3-carboxamide
CID 58368099
(3R)-3-[(3-methylphenyl)methoxy]pyrrolidine
CID 26191874
N-[(3-methylphenyl)methyl]cyclopentanecarboxamide
CID 39985159
methyl 1-(3-methylphenyl)cyclobutane-1-carboxylate
CID 112724218
methyl 1-(3-methylphenyl)cyclopropane-1-carboxylate
CID 105444214

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate?
The IUPAC name of cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate (CID 176937866) is cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate.
What is the SMILES notation for cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate?
The canonical SMILES for cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate is CC.COC(=O)C12CCC[N+]1(C)CC(OCc1cccc(C)c1)C2.[CH3-].[Cs+].
What is the InChIKey of cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate?
The InChIKey is XUBXEEVOFLXHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26NO3.C2H6.CH3.Cs/c1-14-6-4-7-15(10-14)13-22-16-11-18(17(20)21-3)8-5-9-19(18,2)12-16;1-2;;/h4,6-7,10,16H,5,8-9,11-13H2,1-3H3;1-2H3;1H3;/q+1;;-1;+1.
What are the key properties of cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate?
cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate has a molecular weight of 482.42 g/mol, XLogP of 0.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cesium;carbanide;ethane;methyl 4-methyl-2-[(3-methylphenyl)methoxy]-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-carboxylate is sourced from PubChem (CID 176937866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).