[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium

C19H32NO3+ — CID 41020401

IUPAC[(1R,4R,5R,8R,9R,12R,14R)-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)C[C@@H]1C(=O)O[C@@]23[C@H](CC[C@@]4(C)O[C@@H]24)[C@H](C)CC[C@H]13
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/t12-,13+,14-,15-,17-,18-,19-/m1/s1
InChIKeyBGJJAOTZPPPJJJ-IADIPTBJSA-N
MW322.47 g/mol
LogP2.61
Rot. Bonds3

About [(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium

[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium (PubChem CID 41020401) has the molecular formula C19H32NO3+ and a molecular weight of 322.47 g/mol. Its IUPAC name is [(1R,4R,5R,8R,9R,12R,14R)-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[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium
PubChem CID41020401
Molecular FormulaC19H32NO3+
Molecular Weight322.47 g/mol
Exact Mass322.24
IUPAC Name[(1R,4R,5R,8R,9R,12R,14R)-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)C[C@@H]1C(=O)O[C@@]23[C@H](CC[C@@]4(C)O[C@@H]24)[C@H](C)CC[C@H]13
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/t12-,13+,14-,15-,17-,18-,19-/m1/s1
InChIKeyBGJJAOTZPPPJJJ-IADIPTBJSA-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'}

Analyze [(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium with MolForge

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Related Compounds

[(1R,8S,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium iodide
CID 10575479
(8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl)methyl-dimethyl-pentylazanium
CID 3450595
[(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-dimethyl-pentylazanium
CID 41020354
(1R,4S,5R,8S,9S,12R,14R)-8,12-dimethyl-4-[(4-methylpiperazin-1-yl)methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 908024
(1R,4R,5S,8R,9S,12R,14R)-4-[(3,3-dimethylpiperidin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 40647933
(1S,4S,5R,8S,9S,12S,14R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077582
(1S,4R,5R,8S,9S,12S,14R)-8,12-dimethyl-4-[[4-(3-phenylprop-2-enyl)piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163077829
(1R,4S,5S,8R,9S,12R,14R)-4-[(4-benzhydrylpiperazin-1-yl)methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 95371398
(1S,4S,5R,8S,9S,12S,14R)-4-[[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 163071839
(1S,4R,5R,8S,9R,12R,14S)-4-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 98454858
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-8,12-dimethyl-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 3518794
(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-4-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-3-one
CID 124894540

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,5R,8R,9R,12R,14R)-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 [(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium (CID 41020401) is [(1R,4R,5R,8R,9R,12R,14R)-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 [(1R,4R,5R,8R,9R,12R,14R)-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 [(1R,4R,5R,8R,9R,12R,14R)-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)C[C@@H]1C(=O)O[C@@]23[C@H](CC[C@@]4(C)O[C@@H]24)[C@H](C)CC[C@H]13.
What is the InChIKey of [(1R,4R,5R,8R,9R,12R,14R)-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-IADIPTBJSA-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/t12-,13+,14-,15-,17-,18-,19-/m1/s1.
What are the key properties of [(1R,4R,5R,8R,9R,12R,14R)-8,12-dimethyl-3-oxo-2,13-dioxatetracyclo[7.5.0.01,5.012,14]tetradecan-4-yl]methyl-ethyl-dimethylazanium?
[(1R,4R,5R,8R,9R,12R,14R)-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 [(1R,4R,5R,8R,9R,12R,14R)-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 41020401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).