[(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

C19H32INO3 — CID 10575479

IUPAC[(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
SMILESCC[N+](C)(C)CC1C(=O)O[C@@]23C1CC[C@H](C)C2CC[C@@]1(C)O[C@@H]31.[I-]
InChIInChI=1S/C19H32NO3.HI/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;1H/q+1;/p-1/t12-,13?,14?,15?,17+,18+,19+;/m0./s1
InChIKeyAEWMTCNLSOYCDS-OEANGRGVSA-M
MW449.37 g/mol
LogP-0.39
Rot. Bonds3

About [(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

[(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 (PubChem CID 10575479) has the molecular formula C19H32INO3 and a molecular weight of 449.37 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID10575479
Molecular FormulaC19H32INO3
Molecular Weight449.37 g/mol
Exact Mass449.14
IUPAC Name[(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
SMILESCC[N+](C)(C)CC1C(=O)O[C@@]23C1CC[C@H](C)C2CC[C@@]1(C)O[C@@H]31.[I-]
InChIInChI=1S/C19H32NO3.HI/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;1H/q+1;/p-1/t12-,13?,14?,15?,17+,18+,19+;/m0./s1
InChIKeyAEWMTCNLSOYCDS-OEANGRGVSA-M
XLogP-0.39
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.37
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC[N+](C)(C)CC1C(=O)O[C@@]23C1CC[C@H](C)C2CC[C@@]1(C)O[C@@H]31.[I-].
What is the InChIKey of [(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?
The InChIKey is AEWMTCNLSOYCDS-OEANGRGVSA-M. The full InChI is InChI=1S/C19H32NO3.HI/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;1H/q+1;/p-1/t12-,13?,14?,15?,17+,18+,19+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 449.37 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 10575479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).