(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium

C21H39N2O4+ — CID 98102730

IUPAC(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C21H39N2O4/c1-10-26-18(24)16(19(25)27-11-2)23(8,9)17-15(22(6)7)14-12-13-21(17,5)20(14,3)4/h14-17H,10-13H2,1-9H3/q+1/t14-,15+,17+,21-/m0/s1
InChIKeyPOZMUPUNEIKAIE-GAPZROTKSA-N
MW383.55 g/mol
LogP2.31
Rot. Bonds7

About (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium

(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium (PubChem CID 98102730) has the molecular formula C21H39N2O4+ and a molecular weight of 383.55 g/mol. Its IUPAC name is (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium.

Molecular Properties

Compound Name(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium
PubChem CID98102730
Molecular FormulaC21H39N2O4+
Molecular Weight383.55 g/mol
Exact Mass383.29
IUPAC Name(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium
SMILESCCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C21H39N2O4/c1-10-26-18(24)16(19(25)27-11-2)23(8,9)17-15(22(6)7)14-12-13-21(17,5)20(14,3)4/h14-17H,10-13H2,1-9H3/q+1/t14-,15+,17+,21-/m0/s1
InChIKeyPOZMUPUNEIKAIE-GAPZROTKSA-N
XLogP2.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.55
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-[(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methylamino]acetamide
CID 24832219
(1R,2R,3R,4S)-2-N,2-N,3-N,3-N,1,7,7-heptamethylbicyclo[2.2.1]heptane-2,3-diamine
CID 124768854
3-N,3-N,1,7,7-pentamethylbicyclo[2.2.1]heptane-2,3-diamine;hydrochloride
CID 2750662
ethyl N-[(1S,2R,3R,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 7054096
ethyl N-[(1R,2S,3R,4S)-3-(ethoxycarbonylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 11868331
(2-ethoxy-2-oxoethyl)-[(1S,2R,3S,4R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methylsulfanium bromide
CID 25058623
ethyl (2S)-3-amino-2-[(1R,2S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 124853315
[3-(dimethylamino)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-trimethylazanium iodide
CID 2750629
diethyl 2,3-bis(dimethylamino)butanedioate
CID 13493507
diethyl (1R,2R,3S,6R)-3,6-bis[[(1S,2R,3S,4R)-3-(2,2-dimethylpropoxy)-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]oxy]cyclohex-4-ene-1,2-dicarboxylate
CID 15470727
ethyl (2R)-3-amino-2-[(1R,2R,4S)-2-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]propanoate
CID 129374762
ethyl (E)-3-[[(2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]sulfinyl]but-2-enoate
CID 101270366

Frequently Asked Questions

What is the IUPAC name of (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The IUPAC name of (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium (CID 98102730) is (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium.
What is the SMILES notation for (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The canonical SMILES for (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium is CCOC(=O)C(C(=O)OCC)[N+](C)(C)[C@@H]1[C@H](N(C)C)[C@@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium?
The InChIKey is POZMUPUNEIKAIE-GAPZROTKSA-N. The full InChI is InChI=1S/C21H39N2O4/c1-10-26-18(24)16(19(25)27-11-2)23(8,9)17-15(22(6)7)14-12-13-21(17,5)20(14,3)4/h14-17H,10-13H2,1-9H3/q+1/t14-,15+,17+,21-/m0/s1.
What are the key properties of (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium?
(1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium has a molecular weight of 383.55 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-diethoxy-1,3-dioxopropan-2-yl)-[(1R,2S,3R,4R)-3-(dimethylamino)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-dimethylazanium is sourced from PubChem (CID 98102730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).