1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane

C50H104N6+4 — CID 159884119

IUPAC1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane
SMILESCC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)N1CC2(CC[N+](C)(C(C)C)CC2)C1.CC(C)N1CCC2C1CC[N+]2(C)C(C)C.CC(C)[N+]1(C(C)C)CCCC1
InChIInChI=1S/C14H29N2.C13H27N2.C13H26N.C10H22N/c1-12(2)15-10-14(11-15)6-8-16(5,9-7-14)13(3)4;1-10(2)14-8-6-13-12(14)7-9-15(13,5)11(3)4;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-9(2)11(10(3)4)7-5-6-8-11/h12-13H,6-11H2,1-5H3;10-13H,6-9H2,1-5H3;11-12H,5-10H2,1-4H3;9-10H,5-8H2,1-4H3/q4*+1
InChIKeyNTXIOYJZYRFOCP-UHFFFAOYSA-N
MW789.42 g/mol
LogP9.91
Rot. Bonds8

About 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane

1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane (PubChem CID 159884119) has the molecular formula C50H104N6+4 and a molecular weight of 789.42 g/mol. Its IUPAC name is 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane.

Molecular Properties

Compound Name1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane
PubChem CID159884119
Molecular FormulaC50H104N6+4
Molecular Weight789.42 g/mol
Exact Mass788.83
IUPAC Name1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane
SMILESCC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)N1CC2(CC[N+](C)(C(C)C)CC2)C1.CC(C)N1CCC2C1CC[N+]2(C)C(C)C.CC(C)[N+]1(C(C)C)CCCC1
InChIInChI=1S/C14H29N2.C13H27N2.C13H26N.C10H22N/c1-12(2)15-10-14(11-15)6-8-16(5,9-7-14)13(3)4;1-10(2)14-8-6-13-12(14)7-9-15(13,5)11(3)4;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-9(2)11(10(3)4)7-5-6-8-11/h12-13H,6-11H2,1-5H3;10-13H,6-9H2,1-5H3;11-12H,5-10H2,1-4H3;9-10H,5-8H2,1-4H3/q4*+1
InChIKeyNTXIOYJZYRFOCP-UHFFFAOYSA-N
XLogP9.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.42
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane?
The IUPAC name of 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane (CID 159884119) is 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane.
What is the SMILES notation for 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane?
The canonical SMILES for 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane is CC(C)C12CC[N+](C(C)C)(CC1)CC2.CC(C)N1CC2(CC[N+](C)(C(C)C)CC2)C1.CC(C)N1CCC2C1CC[N+]2(C)C(C)C.CC(C)[N+]1(C(C)C)CCCC1.
What is the InChIKey of 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane?
The InChIKey is NTXIOYJZYRFOCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N2.C13H27N2.C13H26N.C10H22N/c1-12(2)15-10-14(11-15)6-8-16(5,9-7-14)13(3)4;1-10(2)14-8-6-13-12(14)7-9-15(13,5)11(3)4;1-11(2)13-5-8-14(9-6-13,10-7-13)12(3)4;1-9(2)11(10(3)4)7-5-6-8-11/h12-13H,6-11H2,1-5H3;10-13H,6-9H2,1-5H3;11-12H,5-10H2,1-4H3;9-10H,5-8H2,1-4H3/q4*+1.
What are the key properties of 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane?
1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane has a molecular weight of 789.42 g/mol, XLogP of 9.91, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;1,1-di(propan-2-yl)pyrrolidin-1-ium;4-methyl-1,4-di(propan-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-ium;7-methyl-2,7-di(propan-2-yl)-2-aza-7-azoniaspiro[3.5]nonane is sourced from PubChem (CID 159884119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).