3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

C27H35N2O2+ — CID 3077289

IUPAC3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC=C1N(C)C(=O)OC12CC[N+](CCCc1ccccc1)(CCCc1ccccc1)CC2
InChIInChI=1S/C27H35N2O2/c1-23-27(31-26(30)28(23)2)17-21-29(22-18-27,19-9-15-24-11-5-3-6-12-24)20-10-16-25-13-7-4-8-14-25/h3-8,11-14H,1,9-10,15-22H2,2H3/q+1
InChIKeyMIKNNYNDTYTSKU-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.20
Rot. Bonds8

About 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one

3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (PubChem CID 3077289) has the molecular formula C27H35N2O2+ and a molecular weight of 419.59 g/mol. Its IUPAC name is 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
PubChem CID3077289
Molecular FormulaC27H35N2O2+
Molecular Weight419.59 g/mol
Exact Mass419.27
IUPAC Name3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one
SMILESC=C1N(C)C(=O)OC12CC[N+](CCCc1ccccc1)(CCCc1ccccc1)CC2
InChIInChI=1S/C27H35N2O2/c1-23-27(31-26(30)28(23)2)17-21-29(22-18-27,19-9-15-24-11-5-3-6-12-24)20-10-16-25-13-7-4-8-14-25/h3-8,11-14H,1,9-10,15-22H2,2H3/q+1
InChIKeyMIKNNYNDTYTSKU-UHFFFAOYSA-N
XLogP5.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-[2-(4-chlorophenyl)ethyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077268
8-[2-(4-fluorophenyl)ethyl]-3-methyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077258
4-methylidene-3-phenyl-8-(2-phenylethyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 3077245
3,8-dibenzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814309
5-methyl-5-(3-phenylpropyl)-1,3-dioxane-4,6-dione
CID 118947181
1-methyl-3-(4-phenylbutanoyl)imidazolidine-2,4-dione
CID 102155035
(4R)-4-methyl-5-methylidene-4-(2-phenylethyl)-1,3-dioxolan-2-one
CID 715850
2-methyl-5-(2-phenylethyl)-1,2,5-oxadiazinane-3,6-dione
CID 86233009
8-benzyl-4-methylidene-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 19814236
3,3-dimethyl-1-(2-phenylethyl)piperidine-2,6-dione
CID 10514518
ethane;5-methyl-3-(2-phenylethyl)-1,3-oxazolidin-2-one
CID 90810932
4-phenylbutylbenzene
CID 141301927

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The IUPAC name of 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one (CID 3077289) is 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The canonical SMILES for 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is C=C1N(C)C(=O)OC12CC[N+](CCCc1ccccc1)(CCCc1ccccc1)CC2.
What is the InChIKey of 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
The InChIKey is MIKNNYNDTYTSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N2O2/c1-23-27(31-26(30)28(23)2)17-21-29(22-18-27,19-9-15-24-11-5-3-6-12-24)20-10-16-25-13-7-4-8-14-25/h3-8,11-14H,1,9-10,15-22H2,2H3/q+1.
What are the key properties of 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one?
3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one has a molecular weight of 419.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-methylidene-8,8-bis(3-phenylpropyl)-1-oxa-3-aza-8-azoniaspiro[4.5]decan-2-one is sourced from PubChem (CID 3077289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).