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

C18H30NO3+ — CID 3259886

IUPAC(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium
SMILESCC1CCC2C(C[N+](C)(C)C)C(=O)OC23C1CCC1(C)OC13
InChIInChI=1S/C18H30NO3/c1-11-6-7-14-12(10-19(3,4)5)15(20)21-18(14)13(11)8-9-17(2)16(18)22-17/h11-14,16H,6-10H2,1-5H3/q+1
InChIKeySNGWWISTWVXYJT-UHFFFAOYSA-N
MW308.44 g/mol
LogP2.22
Rot. Bonds2

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

(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium (PubChem CID 3259886) has the molecular formula C18H30NO3+ and a molecular weight of 308.44 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-trimethylazanium.

Molecular Properties

Compound Name(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium
PubChem CID3259886
Molecular FormulaC18H30NO3+
Molecular Weight308.44 g/mol
Exact Mass308.22
IUPAC Name(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium
SMILESCC1CCC2C(C[N+](C)(C)C)C(=O)OC23C1CCC1(C)OC13
InChIInChI=1S/C18H30NO3/c1-11-6-7-14-12(10-19(3,4)5)15(20)21-18(14)13(11)8-9-17(2)16(18)22-17/h11-14,16H,6-10H2,1-5H3/q+1
InChIKeySNGWWISTWVXYJT-UHFFFAOYSA-N
XLogP2.22
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.44
LogP ≤ 52.22
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

(3R,3aR,4aR,5R,6R,8aR,9aR)-3-[(dimethylamino)methyl]-6-hydroxy-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 135397588
(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
2H-Benzo[f]oxireno[2,3-E]benzofuran-8(9H)-one, octahydro-2,5a-dimethyl-9-[[(2-methylpropyl)amino]methyl]-
CID 3774613
5-(1,4-Dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-10,14-dimethyl-2,7-dioxatetracyclo[8.4.0.01,3.04,8]tetradecan-6-one
CID 3832192

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-trimethylazanium?
The IUPAC name of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium (CID 3259886) is (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium.
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-trimethylazanium?
The canonical SMILES for (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium is CC1CCC2C(C[N+](C)(C)C)C(=O)OC23C1CCC1(C)OC13.
What is the InChIKey of (8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium?
The InChIKey is SNGWWISTWVXYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30NO3/c1-11-6-7-14-12(10-19(3,4)5)15(20)21-18(14)13(11)8-9-17(2)16(18)22-17/h11-14,16H,6-10H2,1-5H3/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-trimethylazanium?
(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-trimethylazanium has a molecular weight of 308.44 g/mol, XLogP of 2.22, 2 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-trimethylazanium is sourced from PubChem (CID 3259886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).