(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide

C17H29IN2O — CID 44655766

IUPAC(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide
SMILESCC[N+]12CCCC3CN4C(=O)CCC[C@H]4C(CCC1)C32.[I-]
InChIInChI=1S/C17H29N2O.HI/c1-2-19-10-4-6-13-12-18-15(8-3-9-16(18)20)14(17(13)19)7-5-11-19;/h13-15,17H,2-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,17?,19?;/m0./s1
InChIKeyINKGNVXVJRHEAC-HNYRFXKFSA-M
MW404.34 g/mol
LogP-0.59
Rot. Bonds1

About (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide

(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide (PubChem CID 44655766) has the molecular formula C17H29IN2O and a molecular weight of 404.34 g/mol. Its IUPAC name is (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide.

Molecular Properties

Compound Name(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide
PubChem CID44655766
Molecular FormulaC17H29IN2O
Molecular Weight404.34 g/mol
Exact Mass404.13
IUPAC Name(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide
SMILESCC[N+]12CCCC3CN4C(=O)CCC[C@H]4C(CCC1)C32.[I-]
InChIInChI=1S/C17H29N2O.HI/c1-2-19-10-4-6-13-12-18-15(8-3-9-16(18)20)14(17(13)19)7-5-11-19;/h13-15,17H,2-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,17?,19?;/m0./s1
InChIKeyINKGNVXVJRHEAC-HNYRFXKFSA-M
XLogP-0.59
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S,9R,13S,17S)-13-oxido-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 138106884
(2R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 5271983
(1R,2R,9R,17R)-7,13-diazatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one
CID 6350977
11-ethyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 165351264
(1S,2S,9S,10R,14R)-14-oxido-7-aza-14-azoniatetracyclo[7.6.1.02,7.010,14]hexadecan-6-one
CID 163184629
(1R,2R,9S,10S,16R)-16-propan-2-yl-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 14396427
(1R,2R,9S,10S)-16-hydroxy-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 56927844
(10aR)-10-ethenyl-2,5,5a,6,7,8,9,9a,10,10a-decahydro-1H-pyrrolo[1,2-b]isoquinolin-3-one
CID 143497139
(1R,2R,9R)-11-(2-ethylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 110194930
(1R,2R,10S)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 163184988
(1R,2R,9R,10R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 6101749
(1R,2R,9R)-7,15-diazatetracyclo[7.7.1.02,7.010,15]heptadecan-6-one
CID 134715220

Frequently Asked Questions

What is the IUPAC name of (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide?
The IUPAC name of (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide (CID 44655766) is (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide.
What is the SMILES notation for (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide?
The canonical SMILES for (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide is CC[N+]12CCCC3CN4C(=O)CCC[C@H]4C(CCC1)C32.[I-].
What is the InChIKey of (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide?
The InChIKey is INKGNVXVJRHEAC-HNYRFXKFSA-M. The full InChI is InChI=1S/C17H29N2O.HI/c1-2-19-10-4-6-13-12-18-15(8-3-9-16(18)20)14(17(13)19)7-5-11-19;/h13-15,17H,2-12H2,1H3;1H/q+1;/p-1/t13?,14?,15-,17?,19?;/m0./s1.
What are the key properties of (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide?
(2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide has a molecular weight of 404.34 g/mol, XLogP of -0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-13-ethyl-7-aza-13-azoniatetracyclo[7.7.1.02,7.013,17]heptadecan-6-one iodide is sourced from PubChem (CID 44655766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).