1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane

C98H210N6 — CID 158217418

IUPAC1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane
SMILESC.C.C.C.CC(C)(C)C(C)(C)C1CCCN(C(C)(C)C(C)(C)C)C1.CC(C)(C)C(C)(C)C1CCCN(C(C)(C)C(C)(C)C)C1.CC(C)(C)C(C)(C)C1CCN(C(C)(C)C(C)(C)C)CC1.CC(C)(C)C(C)(C)C1CCN(C(C)(C)C(C)(C)C)CC1.CC(C)(C)C(C)(C)N1CCN(C(C)(C)C(C)(C)C)CC1
InChIInChI=1S/4C19H39N.C18H38N2.4CH4/c2*1-16(2,3)18(7,8)15-11-13-20(14-12-15)19(9,10)17(4,5)6;2*1-16(2,3)18(7,8)15-12-11-13-20(14-15)19(9,10)17(4,5)6;1-15(2,3)17(7,8)19-11-13-20(14-12-19)18(9,10)16(4,5)6;;;;/h4*15H,11-14H2,1-10H3;11-14H2,1-10H3;4*1H4
InChIKeyGCVFRKIAHUDKFU-UHFFFAOYSA-N
MW1472.80 g/mol
LogP29.18
Rot. Bonds10

About 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane

1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane (PubChem CID 158217418) has the molecular formula C98H210N6 and a molecular weight of 1472.80 g/mol. Its IUPAC name is 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane.

Molecular Properties

Compound Name1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane
PubChem CID158217418
Molecular FormulaC98H210N6
Molecular Weight1472.80 g/mol
Exact Mass1471.66
IUPAC Name1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane
SMILESC.C.C.C.CC(C)(C)C(C)(C)C1CCCN(C(C)(C)C(C)(C)C)C1.CC(C)(C)C(C)(C)C1CCCN(C(C)(C)C(C)(C)C)C1.CC(C)(C)C(C)(C)C1CCN(C(C)(C)C(C)(C)C)CC1.CC(C)(C)C(C)(C)C1CCN(C(C)(C)C(C)(C)C)CC1.CC(C)(C)C(C)(C)N1CCN(C(C)(C)C(C)(C)C)CC1
InChIInChI=1S/4C19H39N.C18H38N2.4CH4/c2*1-16(2,3)18(7,8)15-11-13-20(14-12-15)19(9,10)17(4,5)6;2*1-16(2,3)18(7,8)15-12-11-13-20(14-15)19(9,10)17(4,5)6;1-15(2,3)17(7,8)19-11-13-20(14-12-19)18(9,10)16(4,5)6;;;;/h4*15H,11-14H2,1-10H3;11-14H2,1-10H3;4*1H4
InChIKeyGCVFRKIAHUDKFU-UHFFFAOYSA-N
XLogP29.18
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001472.80
LogP ≤ 529.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,2,2,6,6-Pentamethyl-4-[1,1,1-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]piperidine
CID 18691670
1-[1,3-Bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-4-[1-[1,3-bis[4-(1,1-dimethylpiperidin-1-ium-4-yl)-1-methylpiperidin-1-ium-1-yl]propan-2-yl]-1-methylpiperidin-1-ium-4-yl]-1-methylpiperidin-1-ium
CID 54501538
1-Hexadecyl-4-[6-(4-hexadecyl-1,4-diazoniabicyclo[2.2.2]octan-1-yl)-2,3,4,5-tetramethylhexyl]-1,4-diazoniabicyclo[2.2.2]octane
CID 57831551
N-[8,8-dimethyl-1,1-bis(1-methylpiperidin-4-yl)nonan-2-yl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680686
1-methyl-N-(1-methylpiperidin-4-yl)-N-[1,2,2-tris(1-methylpiperidin-4-yl)ethyl]piperidin-4-amine
CID 67680689
N-[2,2-bis(1-methylpiperidin-4-yl)tetradecyl]-1-methyl-N-(1-methylpiperidin-4-yl)piperidin-4-amine
CID 67680708
2,2,3,4-Tetrakis(1-ethylpiperidin-4-yl)-3-[1-(2-methylpropyl)piperidin-4-yl]-5-piperidin-4-yl-5-(2-piperidin-1-ylethyl)-1-propan-2-ylpiperidine
CID 91801630
3-(1,2,2,3,3-Pentamethylpiperidin-4-yl)-1-azabicyclo[2.2.2]octane
CID 91807516
1-tert-butyl-4-[1-[5-[4-[(3R)-1-(2,2-dimethylpropyl)-3-methylpiperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]piperazine
CID 134339698
1-Methyl-4-[[4-[2-[4-[2-[4-[2-[1-[2-(4-methylpiperidin-1-yl)ethyl]piperidin-4-yl]ethyl]piperidin-1-yl]ethyl]piperidin-1-yl]ethyl]piperidin-1-yl]methyl]piperidine
CID 135279336
1,2,2,6,6-Pentamethyl-4-[2,3,3-tris(1,2,2,6,6-pentamethylpiperidin-4-yl)butan-2-yl]piperidine
CID 140410175
2-[2-(1,4-Diazabicyclo[2.2.2]octan-2-yl)-1-methylcyclohexyl]-1,4-diazabicyclo[2.2.2]octane
CID 140412584

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane?
The IUPAC name of 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane (CID 158217418) is 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane.
What is the SMILES notation for 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane?
The canonical SMILES for 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane is C.C.C.C.CC(C)(C)C(C)(C)C1CCCN(C(C)(C)C(C)(C)C)C1.CC(C)(C)C(C)(C)C1CCCN(C(C)(C)C(C)(C)C)C1.CC(C)(C)C(C)(C)C1CCN(C(C)(C)C(C)(C)C)CC1.CC(C)(C)C(C)(C)C1CCN(C(C)(C)C(C)(C)C)CC1.CC(C)(C)C(C)(C)N1CCN(C(C)(C)C(C)(C)C)CC1.
What is the InChIKey of 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane?
The InChIKey is GCVFRKIAHUDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H39N.C18H38N2.4CH4/c2*1-16(2,3)18(7,8)15-11-13-20(14-12-15)19(9,10)17(4,5)6;2*1-16(2,3)18(7,8)15-12-11-13-20(14-15)19(9,10)17(4,5)6;1-15(2,3)17(7,8)19-11-13-20(14-12-19)18(9,10)16(4,5)6;;;;/h4*15H,11-14H2,1-10H3;11-14H2,1-10H3;4*1H4.
What are the key properties of 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane?
1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane has a molecular weight of 1472.80 g/mol, XLogP of 29.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2,3,3-trimethylbutan-2-yl)piperazine;bis(1,3-bis(2,3,3-trimethylbutan-2-yl)piperidine);bis(1,4-bis(2,3,3-trimethylbutan-2-yl)piperidine);methane is sourced from PubChem (CID 158217418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).