2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane

C49H112N6 — CID 159687749

IUPAC2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane
SMILESC.C.C.C.C.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H24N2.2C11H23N.C10H22N2.5CH4/c1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;3*1-9(2)11-5-7-12(8-6-11)10(3)4;;;;;/h9-12H,5-8H2,1-4H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;5*1H4
InChIKeyMWABTVJNLAHPMB-UHFFFAOYSA-N
MW785.48 g/mol
LogP11.79
Rot. Bonds8

About 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane

2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane (PubChem CID 159687749) has the molecular formula C49H112N6 and a molecular weight of 785.48 g/mol. Its IUPAC name is 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane.

Molecular Properties

Compound Name2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane
PubChem CID159687749
Molecular FormulaC49H112N6
Molecular Weight785.48 g/mol
Exact Mass784.89
IUPAC Name2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane
SMILESC.C.C.C.C.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCN(C(C)C)CC1
InChIInChI=1S/C12H24N2.2C11H23N.C10H22N2.5CH4/c1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;3*1-9(2)11-5-7-12(8-6-11)10(3)4;;;;;/h9-12H,5-8H2,1-4H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;5*1H4
InChIKeyMWABTVJNLAHPMB-UHFFFAOYSA-N
XLogP11.79
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.48
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane with MolForge

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Related Compounds

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CID 159832079
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1,4-di(propan-2-yl)piperidine;2-methylpropylcyclohexane;propan-2-ylcyclohexane
CID 162072705
1-propan-2-yl-4-[(1-propan-2-ylpiperidin-4-yl)methyl]piperazine;1-propan-2-yl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine
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4-cyclopropyl-1-propan-2-ylpiperidine
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(6S)-3-propan-2-yl-3-azabicyclo[4.2.0]octane
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Frequently Asked Questions

What is the IUPAC name of 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane?
The IUPAC name of 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane (CID 159687749) is 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane.
What is the SMILES notation for 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane?
The canonical SMILES for 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane is C.C.C.C.C.CC(C)C1CCN(C(C)C)CC1.CC(C)C1CCN(C(C)C)CC1.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCN(C(C)C)CC1.
What is the InChIKey of 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane?
The InChIKey is MWABTVJNLAHPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2.2C11H23N.C10H22N2.5CH4/c1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;3*1-9(2)11-5-7-12(8-6-11)10(3)4;;;;;/h9-12H,5-8H2,1-4H3;2*9-11H,5-8H2,1-4H3;9-10H,5-8H2,1-4H3;5*1H4.
What are the key properties of 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane?
2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane has a molecular weight of 785.48 g/mol, XLogP of 11.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1,4-di(propan-2-yl)piperazine;bis(1,4-di(propan-2-yl)piperidine);methane is sourced from PubChem (CID 159687749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).