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

C20H34Cl2N2O4-2 — CID 21205610

IUPACbis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
SMILESCN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.[Cl-].[Cl-]
InChIInChI=1S/C20H34N2O4.2ClH/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;2*1H/p-2
InChIKeyKKLJDPQLFPLJBX-UHFFFAOYSA-L
MW437.41 g/mol
LogP-4.21
Rot. Bonds8

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

bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride (PubChem CID 21205610) has the molecular formula C20H34Cl2N2O4-2 and a molecular weight of 437.41 g/mol. Its IUPAC name is bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride.

Molecular Properties

Compound Namebis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
PubChem CID21205610
Molecular FormulaC20H34Cl2N2O4-2
Molecular Weight437.41 g/mol
Exact Mass436.19
IUPAC Namebis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride
SMILESCN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.[Cl-].[Cl-]
InChIInChI=1S/C20H34N2O4.2ClH/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;2*1H/p-2
InChIKeyKKLJDPQLFPLJBX-UHFFFAOYSA-L
XLogP-4.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.41
LogP ≤ 5-4.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(dimethylamino)ethyl (3S,6S)-tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 98097063
2-(dimethylamino)ethyl tricyclo[4.3.1.13,8]undecane-1-carboxylate
CID 2836046
butyl 3-(3-butoxycarbonyl-1-adamantyl)adamantane-1-carboxylate
CID 139894352
(3-amino-3-oxopropyl) 3-hydroxyadamantane-1-carboxylate
CID 18283851
1-(1-adamantyl)-2-[2-(dimethylamino)ethoxy]propan-1-one chloride
CID 53351420
ethyl 3-methyladamantane-1-carboxylate
CID 91035381
carbanylium;2-(3-methyladamantane-1-carbonyl)oxyethanesulfonate
CID 160838459
bis[2-methyl-3-(2-methylprop-2-enoyloxy)propyl] adamantane-1,3-dicarboxylate
CID 70192145
bis[(2-ethyloxetan-2-yl)methyl] adamantane-1,3-dicarboxylate
CID 139405841
methyl (5R,7R)-3-aminoadamantane-1-carboxylate
CID 23309146
tridecyl adamantane-1-carboxylate
CID 585445
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (5R,7R)-3-hydroxyadamantane-1-carboxylate
CID 98313870

Frequently Asked Questions

What is the IUPAC name of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride?
The IUPAC name of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride (CID 21205610) is bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride.
What is the SMILES notation for bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride?
The canonical SMILES for bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride is CN(C)CCOC(=O)C12CC3CC(C1)CC(C(=O)OCCN(C)C)(C3)C2.[Cl-].[Cl-].
What is the InChIKey of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride?
The InChIKey is KKLJDPQLFPLJBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H34N2O4.2ClH/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;2*1H/p-2.
What are the key properties of bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride?
bis[2-(dimethylamino)ethyl] adamantane-1,3-dicarboxylate dichloride has a molecular weight of 437.41 g/mol, XLogP of -4.21, 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 dichloride is sourced from PubChem (CID 21205610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).