2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide

C103H193N12O7+7 — CID 158407427

IUPAC2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide
SMILESCC(C)C(=O)CC12CC[N+](C(C)C)(CC1)CC2.CC(C)C(=O)CC1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)C(=O)N1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)C(=O)N1CC2CCC1C[N+]2(C)C(C)C.CC(C)C(=O)N1CCC2(CC1)CC[N+](C)(C(C)C)CC2.CC(C)C(=O)N1CCc2c1ccc[n+]2C(C)C.CC(C)C(=O)NCC[N+]1(C(C)C)CCCC1
InChIInChI=1S/C17H33N2O.C16H30NO.C15H28NO.2C14H27N2O.C14H21N2O.C13H26N2O/c1-14(2)16(20)18-10-6-17(7-11-18)8-12-19(5,13-9-17)15(3)4;1-11(2)16(18)10-13-8-14-6-7-15(9-13)17(14,5)12(3)4;1-12(2)14(17)11-15-5-8-16(9-6-15,10-7-15)13(3)4;1-10(2)14(17)15-8-13-7-6-12(15)9-16(13,5)11(3)4;1-10(2)14(17)15-8-12-6-7-13(9-15)16(12,5)11(3)4;1-10(2)14(17)16-9-7-13-12(16)6-5-8-15(13)11(3)4;1-11(2)13(16)14-7-10-15(12(3)4)8-5-6-9-15/h14-15H,6-13H2,1-5H3;11-15H,6-10H2,1-5H3;12-13H,5-11H2,1-4H3;2*10-13H,6-9H2,1-5H3;5-6,8,10-11H,7,9H2,1-4H3;11-12H,5-10H2,1-4H3/q6*+1;/p+1
InChIKeyGYWKMWRISORXPW-UHFFFAOYSA-O
MW1711.75 g/mol
LogP16.93
Rot. Bonds21

About 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide

2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide (PubChem CID 158407427) has the molecular formula C103H193N12O7+7 and a molecular weight of 1711.75 g/mol. Its IUPAC name is 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide
PubChem CID158407427
Molecular FormulaC103H193N12O7+7
Molecular Weight1711.75 g/mol
Exact Mass1710.51
IUPAC Name2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide
SMILESCC(C)C(=O)CC12CC[N+](C(C)C)(CC1)CC2.CC(C)C(=O)CC1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)C(=O)N1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)C(=O)N1CC2CCC1C[N+]2(C)C(C)C.CC(C)C(=O)N1CCC2(CC1)CC[N+](C)(C(C)C)CC2.CC(C)C(=O)N1CCc2c1ccc[n+]2C(C)C.CC(C)C(=O)NCC[N+]1(C(C)C)CCCC1
InChIInChI=1S/C17H33N2O.C16H30NO.C15H28NO.2C14H27N2O.C14H21N2O.C13H26N2O/c1-14(2)16(20)18-10-6-17(7-11-18)8-12-19(5,13-9-17)15(3)4;1-11(2)16(18)10-13-8-14-6-7-15(9-13)17(14,5)12(3)4;1-12(2)14(17)11-15-5-8-16(9-6-15,10-7-15)13(3)4;1-10(2)14(17)15-8-13-7-6-12(15)9-16(13,5)11(3)4;1-10(2)14(17)15-8-12-6-7-13(9-15)16(12,5)11(3)4;1-10(2)14(17)16-9-7-13-12(16)6-5-8-15(13)11(3)4;1-11(2)13(16)14-7-10-15(12(3)4)8-5-6-9-15/h14-15H,6-13H2,1-5H3;11-15H,6-10H2,1-5H3;12-13H,5-11H2,1-4H3;2*10-13H,6-9H2,1-5H3;5-6,8,10-11H,7,9H2,1-4H3;11-12H,5-10H2,1-4H3/q6*+1;/p+1
InChIKeyGYWKMWRISORXPW-UHFFFAOYSA-O
XLogP16.93
TPSA148.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms122
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001711.75
LogP ≤ 516.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide?
The IUPAC name of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide (CID 158407427) is 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide.
What is the SMILES notation for 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide?
The canonical SMILES for 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide is CC(C)C(=O)CC12CC[N+](C(C)C)(CC1)CC2.CC(C)C(=O)CC1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)C(=O)N1CC2CCC(C1)[N+]2(C)C(C)C.CC(C)C(=O)N1CC2CCC1C[N+]2(C)C(C)C.CC(C)C(=O)N1CCC2(CC1)CC[N+](C)(C(C)C)CC2.CC(C)C(=O)N1CCc2c1ccc[n+]2C(C)C.CC(C)C(=O)NCC[N+]1(C(C)C)CCCC1.
What is the InChIKey of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide?
The InChIKey is GYWKMWRISORXPW-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H33N2O.C16H30NO.C15H28NO.2C14H27N2O.C14H21N2O.C13H26N2O/c1-14(2)16(20)18-10-6-17(7-11-18)8-12-19(5,13-9-17)15(3)4;1-11(2)16(18)10-13-8-14-6-7-15(9-13)17(14,5)12(3)4;1-12(2)14(17)11-15-5-8-16(9-6-15,10-7-15)13(3)4;1-10(2)14(17)15-8-13-7-6-12(15)9-16(13,5)11(3)4;1-10(2)14(17)15-8-12-6-7-13(9-15)16(12,5)11(3)4;1-10(2)14(17)16-9-7-13-12(16)6-5-8-15(13)11(3)4;1-11(2)13(16)14-7-10-15(12(3)4)8-5-6-9-15/h14-15H,6-13H2,1-5H3;11-15H,6-10H2,1-5H3;12-13H,5-11H2,1-4H3;2*10-13H,6-9H2,1-5H3;5-6,8,10-11H,7,9H2,1-4H3;11-12H,5-10H2,1-4H3/q6*+1;/p+1.
What are the key properties of 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide?
2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide has a molecular weight of 1711.75 g/mol, XLogP of 16.93, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(5-methyl-5-propan-2-yl-2-aza-5-azoniabicyclo[2.2.2]octan-2-yl)propan-1-one;2-methyl-1-(8-methyl-8-propan-2-yl-3-aza-8-azoniabicyclo[3.2.1]octan-3-yl)propan-1-one;2-methyl-1-(3-methyl-3-propan-2-yl-9-aza-3-azoniaspiro[5.5]undecan-9-yl)propan-1-one;3-methyl-1-(8-methyl-8-propan-2-yl-8-azoniabicyclo[3.2.1]octan-3-yl)butan-2-one;3-methyl-1-(1-propan-2-yl-1-azoniabicyclo[2.2.2]octan-4-yl)butan-2-one;2-methyl-1-(4-propan-2-yl-2,3-dihydropyrrolo[3,2-b]pyridin-4-ium-1-yl)propan-1-one;2-methyl-N-[2-(1-propan-2-ylpyrrolidin-1-ium-1-yl)ethyl]propanamide is sourced from PubChem (CID 158407427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).