3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen

C40H78N8O2 — CID 145047879

About 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen

3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen (PubChem CID 145047879) has the molecular formula C40H78N8O2 and a molecular weight of 703.12 g/mol. Its IUPAC name is 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen.

Molecular Properties

• Compound Name: 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen
• PubChem CID: 145047879
• Molecular Formula: C40H78N8O2
• Molecular Weight: 703.12 g/mol
• Exact Mass: 702.62
• IUPAC Name: 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen
• SMILES: CN(C)CCN(C)Cc1cn[nH]c1C1CCC(CC(C)(C)CO)CC1.CN(C)CCN(C)Cc1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2.[H][H].[H][H]
• InChI: InChI=1S/C20H36N4O.C20H38N4O.2H2/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-21-22-18)13-24(5)11-10-23(3)4;1-20(2,15-25)12-16-6-8-17(9-7-16)19-18(13-21-22-19)14-24(5)11-10-23(3)4;;/h12,16H,6-11,13-15H2,1-5H3,(H,21,22);13,16-17,25H,6-12,14-15H2,1-5H3,(H,21,22);2*1H
• InChIKey: VAXOQLGWKJWIBV-UHFFFAOYSA-N
• XLogP: 6.82
• TPSA: 99.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.12
LogP ≤ 5	6.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen?

The IUPAC name of 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen (CID 145047879) is 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen.

What is the SMILES notation for 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen?

The canonical SMILES for 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen is CN(C)CCN(C)Cc1cn[nH]c1C1CCC(CC(C)(C)CO)CC1.CN(C)CCN(C)Cc1cn[nH]c1C1CCC2(CC1)CC(C)(C)CO2.[H][H].[H][H].

What is the InChIKey of 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen?

The InChIKey is VAXOQLGWKJWIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O.C20H38N4O.2H2/c1-19(2)14-20(25-15-19)8-6-16(7-9-20)18-17(12-21-22-18)13-24(5)11-10-23(3)4;1-20(2,15-25)12-16-6-8-17(9-7-16)19-18(13-21-22-19)14-24(5)11-10-23(3)4;;/h12,16H,6-11,13-15H2,1-5H3,(H,21,22);13,16-17,25H,6-12,14-15H2,1-5H3,(H,21,22);2*1H.

What are the key properties of 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen?

3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen has a molecular weight of 703.12 g/mol, XLogP of 6.82, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-1H-pyrazol-5-yl]cyclohexyl]-2,2-dimethylpropan-1-ol;N'-[[5-(3,3-dimethyl-1-oxaspiro[4.5]decan-8-yl)-1H-pyrazol-4-yl]methyl]-N,N,N'-trimethylethane-1,2-diamine;molecular hydrogen is sourced from PubChem (CID 145047879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).