2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane

C88H181N12+7 — CID 160945784

IUPAC2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
SMILESCC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C1C[N+]2(C(C)C)CCC1CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CC[N+]2(C(C)C)CCC1C2.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)N1CC[N+]2(C(C)C)CCCC2C1
InChIInChI=1S/3C13H27N2.C13H26N.2C12H25N2.C12H24N/c1-10(2)14-6-12-8-15(5,11(3)4)9-13(12)7-14;1-11(2)14-7-10-15(12(3)4)8-5-13(14)6-9-15;1-11(2)14-7-9-15(12(3)4)8-5-6-13(15)10-14;1-10(2)13-9-14(11(3)4)7-5-12(13)6-8-14;1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4;1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h10-13H,6-9H2,1-5H3;2*11-13H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;10-11H,5-9H2,1-4H3/q7*+1
InChIKeySVBXEYJSAGDVFM-UHFFFAOYSA-N
MW1407.50 g/mol
LogP14.99
Rot. Bonds14

About 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane

2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (PubChem CID 160945784) has the molecular formula C88H181N12+7 and a molecular weight of 1407.50 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
PubChem CID160945784
Molecular FormulaC88H181N12+7
Molecular Weight1407.50 g/mol
Exact Mass1406.45
IUPAC Name2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
SMILESCC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C1C[N+]2(C(C)C)CCC1CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CC[N+]2(C(C)C)CCC1C2.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)N1CC[N+]2(C(C)C)CCCC2C1
InChIInChI=1S/3C13H27N2.C13H26N.2C12H25N2.C12H24N/c1-10(2)14-6-12-8-15(5,11(3)4)9-13(12)7-14;1-11(2)14-7-10-15(12(3)4)8-5-13(14)6-9-15;1-11(2)14-7-9-15(12(3)4)8-5-6-13(15)10-14;1-10(2)13-9-14(11(3)4)7-5-12(13)6-8-14;1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4;1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h10-13H,6-9H2,1-5H3;2*11-13H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;10-11H,5-9H2,1-4H3/q7*+1
InChIKeySVBXEYJSAGDVFM-UHFFFAOYSA-N
XLogP14.99
TPSA16.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001407.50
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane with MolForge

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Related Compounds

(1R,4R)-2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane
CID 118240861
4-propan-2-yl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium
CID 90395187
7-propan-2-yl-2-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-2,7-diazaspiro[3.4]octane
CID 167417671
2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;2,8-di(propan-2-yl)-2,8-diazaspiro[4.5]decane;methane
CID 159374099
(1R,6R)-3-propan-2-yl-3-azabicyclo[4.1.0]heptane
CID 176597082
(3aR,6aS)-5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 166871486
5-methyl-2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole
CID 129015187
(1R)-2,5-di(propan-2-yl)-2-azabicyclo[2.2.1]heptane
CID 166773781
1,3-di(propan-2-yl)azetidine;1,3-di(propan-2-yl)bicyclo[1.1.1]pentane;1,3-di(propan-2-yl)cyclobutane;1,3-di(propan-2-yl)cyclopentane
CID 167531805
5-propan-2-yl-2-(2-propan-2-yl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 167418012
ethane;2-propan-2-yl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 159480431
1,2,4-tri(propan-2-yl)piperazine
CID 58977477

Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The IUPAC name of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane (CID 160945784) is 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane.
What is the SMILES notation for 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The canonical SMILES for 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is CC(C)C12CC[N+](C(C)C)(CC1)C2.CC(C)C1C[N+]2(C(C)C)CCC1CC2.CC(C)N1CC2CC1C[N+]2(C)C(C)C.CC(C)N1CC2C[N+](C)(C(C)C)CC2C1.CC(C)N1CC[N+]2(C(C)C)CCC1C2.CC(C)N1CC[N+]2(C(C)C)CCC1CC2.CC(C)N1CC[N+]2(C(C)C)CCCC2C1.
What is the InChIKey of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
The InChIKey is SVBXEYJSAGDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H27N2.C13H26N.2C12H25N2.C12H24N/c1-10(2)14-6-12-8-15(5,11(3)4)9-13(12)7-14;1-11(2)14-7-10-15(12(3)4)8-5-13(14)6-9-15;1-11(2)14-7-9-15(12(3)4)8-5-6-13(15)10-14;1-10(2)13-9-14(11(3)4)7-5-12(13)6-8-14;1-9(2)13-7-12-6-11(13)8-14(12,5)10(3)4;1-10(2)13-6-8-14(11(3)4)7-5-12(13)9-14;1-10(2)12-5-7-13(9-12,8-6-12)11(3)4/h10-13H,6-9H2,1-5H3;2*11-13H,5-10H2,1-4H3;10-13H,5-9H2,1-4H3;9-12H,6-8H2,1-5H3;10-12H,5-9H2,1-4H3;10-11H,5-9H2,1-4H3/q7*+1.
What are the key properties of 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane?
2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane has a molecular weight of 1407.50 g/mol, XLogP of 14.99, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-5-ium;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.2]nonane;1,4-di(propan-2-yl)-4-aza-1-azoniabicyclo[3.2.1]octane;1,4-di(propan-2-yl)-1-azoniabicyclo[2.2.1]heptane;1,3-di(propan-2-yl)-1-azoniabicyclo[2.2.2]octane;5-methyl-2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-ium;2-methyl-2,5-di(propan-2-yl)-5-aza-2-azoniabicyclo[2.2.1]heptane is sourced from PubChem (CID 160945784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).