bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride

C20H35ClN2O4 — CID 16682225

IUPACbis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride
SMILESCN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.Cl
InChIInChI=1S/C20H34N2O4.ClH/c1-21(2)5-7-25-17(23)19-10-15-9-16(11-19)13-20(12-15,14-19)18(24)26-8-6-22(3)4;/h15-16H,5-14H2,1-4H3;1H
InChIKeyHXJOAAIAYGLWCD-UHFFFAOYSA-N
MW402.96 g/mol
LogP2.20
Rot. Bonds8

About bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride

bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride (PubChem CID 16682225) has the molecular formula C20H35ClN2O4 and a molecular weight of 402.96 g/mol. Its IUPAC name is bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride.

Molecular Properties

Compound Namebis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride
PubChem CID16682225
Molecular FormulaC20H35ClN2O4
Molecular Weight402.96 g/mol
Exact Mass402.23
IUPAC Namebis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride
SMILESCN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.Cl
InChIInChI=1S/C20H34N2O4.ClH/c1-21(2)5-7-25-17(23)19-10-15-9-16(11-19)13-20(12-15,14-19)18(24)26-8-6-22(3)4;/h15-16H,5-14H2,1-4H3;1H
InChIKeyHXJOAAIAYGLWCD-UHFFFAOYSA-N
XLogP2.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride?
The IUPAC name of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride (CID 16682225) is bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride.
What is the SMILES notation for bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride?
The canonical SMILES for bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride is CN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.Cl.
What is the InChIKey of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride?
The InChIKey is HXJOAAIAYGLWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2O4.ClH/c1-21(2)5-7-25-17(23)19-10-15-9-16(11-19)13-20(12-15,14-19)18(24)26-8-6-22(3)4;/h15-16H,5-14H2,1-4H3;1H.
What are the key properties of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride?
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride has a molecular weight of 402.96 g/mol, XLogP of 2.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate;hydrochloride is sourced from PubChem (CID 16682225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).