tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)

C105H231N7 — CID 157490256

IUPACtris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1C2CC1CN(C(C)(C)C)C2.CC1C2CC1CN(C(C)(C)C)C2.CC1C2CC1CN(C(C)(C)C)C2.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC1N2C(C)(C)C
InChIInChI=1S/7C11H21N.14C2H6/c3*1-8-9-5-10(8)7-12(6-9)11(2,3)4;1-8-7-9-5-6-10(8)12(9)11(2,3)4;3*1-8(2)12-10-4-5-11(12)7-9(3)6-10;14*1-2/h4*8-10H,5-7H2,1-4H3;3*8-11H,4-7H2,1-3H3;14*1-2H3
InChIKeyBXEMEJZWKBXNQE-UHFFFAOYSA-N
MW1592.05 g/mol
LogP32.12
Rot. Bonds3

About tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)

tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane) (PubChem CID 157490256) has the molecular formula C105H231N7 and a molecular weight of 1592.05 g/mol. Its IUPAC name is tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane).

Molecular Properties

Compound Nametris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)
PubChem CID157490256
Molecular FormulaC105H231N7
Molecular Weight1592.05 g/mol
Exact Mass1590.83
IUPAC Nametris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1C2CC1CN(C(C)(C)C)C2.CC1C2CC1CN(C(C)(C)C)C2.CC1C2CC1CN(C(C)(C)C)C2.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC1N2C(C)(C)C
InChIInChI=1S/7C11H21N.14C2H6/c3*1-8-9-5-10(8)7-12(6-9)11(2,3)4;1-8-7-9-5-6-10(8)12(9)11(2,3)4;3*1-8(2)12-10-4-5-11(12)7-9(3)6-10;14*1-2/h4*8-10H,5-7H2,1-4H3;3*8-11H,4-7H2,1-3H3;14*1-2H3
InChIKeyBXEMEJZWKBXNQE-UHFFFAOYSA-N
XLogP32.12
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001592.05
LogP ≤ 532.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane) with MolForge

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Related Compounds

Ethane;tris(3-propan-2-yl-3-azabicyclo[3.1.1]heptane);7-propan-2-yl-7-azabicyclo[2.2.1]heptane;tris(8-propan-2-yl-8-azabicyclo[3.2.1]octane)
CID 158131790
2,8-Dimethyl-8-azabicyclo[3.2.1]octane;1,3-dimethylpiperidine;1,4-dimethylpiperidine;1,2-dimethylpyrrolidine;1,3-dimethylpyrrolidine;3-methyl-1-azabicyclo[2.2.1]heptane;3-methyl-1-azabicyclo[2.2.2]octane;6-methyl-1-azabicyclo[3.2.1]octane
CID 158820059
Tris(3-tert-butyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-7-azabicyclo[2.2.1]heptane;ethane;tris(8-propan-2-yl-8-azabicyclo[3.2.1]octane)
CID 167660055

Frequently Asked Questions

What is the IUPAC name of tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)?
The IUPAC name of tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane) (CID 157490256) is tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane).
What is the SMILES notation for tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)?
The canonical SMILES for tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane) is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1C2CC1CN(C(C)(C)C)C2.CC1C2CC1CN(C(C)(C)C)C2.CC1C2CC1CN(C(C)(C)C)C2.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC(C1)N2C(C)C.CC1CC2CCC1N2C(C)(C)C.
What is the InChIKey of tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)?
The InChIKey is BXEMEJZWKBXNQE-UHFFFAOYSA-N. The full InChI is InChI=1S/7C11H21N.14C2H6/c3*1-8-9-5-10(8)7-12(6-9)11(2,3)4;1-8-7-9-5-6-10(8)12(9)11(2,3)4;3*1-8(2)12-10-4-5-11(12)7-9(3)6-10;14*1-2/h4*8-10H,5-7H2,1-4H3;3*8-11H,4-7H2,1-3H3;14*1-2H3.
What are the key properties of tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane)?
tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane) has a molecular weight of 1592.05 g/mol, XLogP of 32.12, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-tert-butyl-6-methyl-3-azabicyclo[3.1.1]heptane);7-tert-butyl-2-methyl-7-azabicyclo[2.2.1]heptane;ethane;tris(3-methyl-8-propan-2-yl-8-azabicyclo[3.2.1]octane) is sourced from PubChem (CID 157490256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).