(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium

C19H32NO3+ — CID 3777299

IUPAC(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CC1C(=O)OC23C(CCC4(C)OC42)C(C)CCC13
InChIInChI=1S/C19H32NO3/c1-6-20(4,5)11-13-15-8-7-12(2)14-9-10-18(3)17(23-18)19(14,15)22-16(13)21/h12-15,17H,6-11H2,1-5H3/q+1
InChIKeyBGJJAOTZPPPJJJ-UHFFFAOYSA-N
MW322.47 g/mol
LogP2.61
Rot. Bonds3

About (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium

(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium (PubChem CID 3777299) has the molecular formula C19H32NO3+ and a molecular weight of 322.47 g/mol. Its IUPAC name is (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium.

Molecular Properties

Compound Name(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
PubChem CID3777299
Molecular FormulaC19H32NO3+
Molecular Weight322.47 g/mol
Exact Mass322.24
IUPAC Name(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium
SMILESCC[N+](C)(C)CC1C(=O)OC23C(CCC4(C)OC42)C(C)CCC13
InChIInChI=1S/C19H32NO3/c1-6-20(4,5)11-13-15-8-7-12(2)14-9-10-18(3)17(23-18)19(14,15)22-16(13)21/h12-15,17H,6-11H2,1-5H3/q+1
InChIKeyBGJJAOTZPPPJJJ-UHFFFAOYSA-N
XLogP2.61
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.47
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1r,5s,8r,9s,12r,14r)-8,12-Dimethyl-4-{[(1s,5r)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]methyl}-2,13-dioxatetracyclo[7,5,0,01,5,012,14]tetradecan-3-one
CID 146170688
(1R,3S,4R,5R,8R,10R,14S)-5-[(dimethylamino)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 135397048
(1aR,2S,5aR,6aR,9S,9aR,9bS)-9-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-2,5a-dimethyloctahydro-2H-oxireno[2',3':4,4a]naphtho[2,3-b]furan-8(9bH)-one
CID 16398026
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperazin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399365
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((4-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399572
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-((3-methylpiperidin-1-yl)methyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16399988
(1aR,1bR,4R,4aS,7R,7aS,9aR)-7,9a-dimethyl-4-(morpholinomethyl)octahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16400029
(1aR,1bR,4R,4aS,7R,7aS,9aR)-4-((3,3-dimethylpiperidin-1-yl)methyl)-7,9a-dimethyloctahydro-1aH-oxireno[2',3':7,8]naphtho[8a,1-b]furan-3(4H)-one
CID 16409055
(1R,3S,4R,8R,10R,14S)-5-[(3,3-dimethylpiperidin-1-yl)methyl]-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 155899781
3,13-Dioxatetracyclo[7.5.0.0(2,6).0(12,14)]tetradecan-4-one, 8,12-dimethyl-5-(3-methyl-1-piperidyl)methyl-
CID 574471
1a,4-Dimethyl-6-[(4-methyl-1-piperidinyl)methyl]decahydrooxireno[2',3':7,8]naphtho[1,2-b]furan-7(2H)-one
CID 574474
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, 9-[[[2-(diethylamino)ethyl]amino]methyl]octahydro-2,5a-dimethyl-
CID 3355109

Frequently Asked Questions

What is the IUPAC name of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium?
The IUPAC name of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium (CID 3777299) is (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium.
What is the SMILES notation for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium?
The canonical SMILES for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium is CC[N+](C)(C)CC1C(=O)OC23C(CCC4(C)OC42)C(C)CCC13.
What is the InChIKey of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium?
The InChIKey is BGJJAOTZPPPJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32NO3/c1-6-20(4,5)11-13-15-8-7-12(2)14-9-10-18(3)17(23-18)19(14,15)22-16(13)21/h12-15,17H,6-11H2,1-5H3/q+1.
What are the key properties of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium?
(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium has a molecular weight of 322.47 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-ethyl-dimethylazanium is sourced from PubChem (CID 3777299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).