ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)

C59H114N18 — CID 162039612

IUPACethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)
SMILESC.C.C.CC.CC.CC.CC.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.[2H]C([2H])([2H])C.[2H]C([2H])([2H])C.[2H]C([2H])([2H])C
InChIInChI=1S/3C14H20N6.7C2H6.3CH4/c3*1-12(2)18-8-10-19(11-9-18)14-15-16-17-20(14)13-6-4-3-5-7-13;7*1-2;;;/h3*3-7,12H,8-11H2,1-2H3;7*1-2H3;3*1H4/i;;;3*1D3;;;;;;;
InChIKeyYXCHRROLZHOVFK-ONFLMXKYSA-N
MW1084.74 g/mol
LogP12.67
Rot. Bonds9

About ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)

ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane) (PubChem CID 162039612) has the molecular formula C59H114N18 and a molecular weight of 1084.74 g/mol. Its IUPAC name is ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane).

Molecular Properties

Compound Nameethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)
PubChem CID162039612
Molecular FormulaC59H114N18
Molecular Weight1084.74 g/mol
Exact Mass1084.00
IUPAC Nameethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)
SMILESC.C.C.CC.CC.CC.CC.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.[2H]C([2H])([2H])C.[2H]C([2H])([2H])C.[2H]C([2H])([2H])C
InChIInChI=1S/3C14H20N6.7C2H6.3CH4/c3*1-12(2)18-8-10-19(11-9-18)14-15-16-17-20(14)13-6-4-3-5-7-13;7*1-2;;;/h3*3-7,12H,8-11H2,1-2H3;7*1-2H3;3*1H4/i;;;3*1D3;;;;;;;
InChIKeyYXCHRROLZHOVFK-ONFLMXKYSA-N
XLogP12.67
TPSA150.24 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001084.74
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanoic acid
CID 119924398
1-pentan-3-yl-4-(1-phenyltetrazol-5-yl)piperazine
CID 50965439
1-[1-(4-chlorophenyl)ethyl]-4-(1-phenyltetrazol-5-yl)piperazine
CID 133271987
(2R)-1-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propan-2-ol
CID 133499657
1-methylsulfonyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 27306331
1-cyclopropyl-4-(1-phenyltetrazol-5-yl)piperazine
CID 47453668
1-(2,3-dimethylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine
CID 9311510
N-(2,3-dimethylcyclohexyl)-2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]propanamide
CID 55628459
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]ethanethioamide
CID 63337234
2-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 55601223
N-methyl-1-(1-phenyltetrazol-5-yl)piperidin-3-amine
CID 55084372
(2-hydroxy-4-propan-2-ylphenyl)-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]methanone
CID 55851808

Frequently Asked Questions

What is the IUPAC name of ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)?
The IUPAC name of ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane) (CID 162039612) is ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane).
What is the SMILES notation for ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)?
The canonical SMILES for ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane) is C.C.C.CC.CC.CC.CC.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.CC(C)N1CCN(c2nnnn2-c2ccccc2)CC1.[2H]C([2H])([2H])C.[2H]C([2H])([2H])C.[2H]C([2H])([2H])C.
What is the InChIKey of ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)?
The InChIKey is YXCHRROLZHOVFK-ONFLMXKYSA-N. The full InChI is InChI=1S/3C14H20N6.7C2H6.3CH4/c3*1-12(2)18-8-10-19(11-9-18)14-15-16-17-20(14)13-6-4-3-5-7-13;7*1-2;;;/h3*3-7,12H,8-11H2,1-2H3;7*1-2H3;3*1H4/i;;;3*1D3;;;;;;;.
What are the key properties of ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane)?
ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane) has a molecular weight of 1084.74 g/mol, XLogP of 12.67, 9 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;tris(1-(1-phenyltetrazol-5-yl)-4-propan-2-ylpiperazine);tris(1,1,1-trideuterioethane) is sourced from PubChem (CID 162039612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).