[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium

C15H24N3O3+ — CID 170964437

IUPAC[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium
SMILESCN[N+](C)(C)C(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H24N3O3/c1-16-18(2,3)15(21)12-6-4-11(5-7-12)10-17-13(19)8-9-14(17)20/h8-9,11-12,16H,4-7,10H2,1-3H3/q+1
InChIKeyTZGDFDGOEDFPMP-UHFFFAOYSA-N
MW294.37 g/mol
LogP0.46
Rot. Bonds4

About [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium

[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium (PubChem CID 170964437) has the molecular formula C15H24N3O3+ and a molecular weight of 294.37 g/mol. Its IUPAC name is [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium.

Molecular Properties

Compound Name[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium
PubChem CID170964437
Molecular FormulaC15H24N3O3+
Molecular Weight294.37 g/mol
Exact Mass294.18
IUPAC Name[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium
SMILESCN[N+](C)(C)C(=O)C1CCC(CN2C(=O)C=CC2=O)CC1
InChIInChI=1S/C15H24N3O3/c1-16-18(2,3)15(21)12-6-4-11(5-7-12)10-17-13(19)8-9-14(17)20/h8-9,11-12,16H,4-7,10H2,1-3H3/q+1
InChIKeyTZGDFDGOEDFPMP-UHFFFAOYSA-N
XLogP0.46
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium?
The IUPAC name of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium (CID 170964437) is [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium.
What is the SMILES notation for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium?
The canonical SMILES for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium is CN[N+](C)(C)C(=O)C1CCC(CN2C(=O)C=CC2=O)CC1.
What is the InChIKey of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium?
The InChIKey is TZGDFDGOEDFPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N3O3/c1-16-18(2,3)15(21)12-6-4-11(5-7-12)10-17-13(19)8-9-14(17)20/h8-9,11-12,16H,4-7,10H2,1-3H3/q+1.
What are the key properties of [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium?
[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium has a molecular weight of 294.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]-dimethyl-(methylamino)azanium is sourced from PubChem (CID 170964437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).