1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione

C28H44N3O4+ — CID 123986277

IUPAC1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(CC(=O)C2CCCC[N+]23CCCCCCCCC3)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C28H44N3O4/c1-28(22-15-9-8-10-16-22)25(33)29(2)27(35)30(26(28)34)21-24(32)23-17-11-14-20-31(23)18-12-6-4-3-5-7-13-19-31/h15,23H,3-14,16-21H2,1-2H3/q+1
InChIKeyGSXKYRJVICIPSE-UHFFFAOYSA-N
MW486.68 g/mol
LogP4.60
Rot. Bonds4

About 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione

1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 123986277) has the molecular formula C28H44N3O4+ and a molecular weight of 486.68 g/mol. Its IUPAC name is 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione
PubChem CID123986277
Molecular FormulaC28H44N3O4+
Molecular Weight486.68 g/mol
Exact Mass486.33
IUPAC Name1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)N(CC(=O)C2CCCC[N+]23CCCCCCCCC3)C(=O)C(C)(C2=CCCCC2)C1=O
InChIInChI=1S/C28H44N3O4/c1-28(22-15-9-8-10-16-22)25(33)29(2)27(35)30(26(28)34)21-24(32)23-17-11-14-20-31(23)18-12-6-4-3-5-7-13-19-31/h15,23H,3-14,16-21H2,1-2H3/q+1
InChIKeyGSXKYRJVICIPSE-UHFFFAOYSA-N
XLogP4.60
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-azaspiro[5.7]tridecan-4-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3-ethyl-5-methyl-1,3-diazinane-2,4,6-trione
CID 123417672
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5-(cyclopentylmethyl)-1,5-dimethyl-3-[2-oxo-2-(9-tricyclo[4.2.1.12,5]deca-1,5-dienyl)ethyl]imidazolidine-2,4-dione
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CID 106650767
dimethyl (1S,2S,3S,4S,5S,6S)-1,2-di(cyclohexen-1-yl)tricyclo[3.1.0.02,4]hexane-3,6-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione (CID 123986277) is 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione is CN1C(=O)N(CC(=O)C2CCCC[N+]23CCCCCCCCC3)C(=O)C(C)(C2=CCCCC2)C1=O.
What is the InChIKey of 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
The InChIKey is GSXKYRJVICIPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N3O4/c1-28(22-15-9-8-10-16-22)25(33)29(2)27(35)30(26(28)34)21-24(32)23-17-11-14-20-31(23)18-12-6-4-3-5-7-13-19-31/h15,23H,3-14,16-21H2,1-2H3/q+1.
What are the key properties of 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione?
1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 486.68 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-azoniaspiro[5.9]pentadecan-5-yl)-2-oxoethyl]-5-(cyclohexen-1-yl)-3,5-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 123986277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).