2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide

C16H31N2O+ — CID 118460199

IUPAC2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide
SMILESCC(C)C(=O)NCC12CCC[N+](C(C)C)(CCC1)C2
InChIInChI=1S/C16H30N2O/c1-13(2)15(19)17-11-16-7-5-9-18(12-16,14(3)4)10-6-8-16/h13-14H,5-12H2,1-4H3/p+1
InChIKeyMNUVSNGLIPUNJF-UHFFFAOYSA-O
MW267.44 g/mol
LogP2.56
Rot. Bonds4

About 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide

2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide (PubChem CID 118460199) has the molecular formula C16H31N2O+ and a molecular weight of 267.44 g/mol. Its IUPAC name is 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide
PubChem CID118460199
Molecular FormulaC16H31N2O+
Molecular Weight267.44 g/mol
Exact Mass267.24
IUPAC Name2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide
SMILESCC(C)C(=O)NCC12CCC[N+](C(C)C)(CCC1)C2
InChIInChI=1S/C16H30N2O/c1-13(2)15(19)17-11-16-7-5-9-18(12-16,14(3)4)10-6-8-16/h13-14H,5-12H2,1-4H3/p+1
InChIKeyMNUVSNGLIPUNJF-UHFFFAOYSA-O
XLogP2.56
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide?
The IUPAC name of 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide (CID 118460199) is 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide?
The canonical SMILES for 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide is CC(C)C(=O)NCC12CCC[N+](C(C)C)(CCC1)C2.
What is the InChIKey of 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide?
The InChIKey is MNUVSNGLIPUNJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H30N2O/c1-13(2)15(19)17-11-16-7-5-9-18(12-16,14(3)4)10-6-8-16/h13-14H,5-12H2,1-4H3/p+1.
What are the key properties of 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide?
2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide has a molecular weight of 267.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1-propan-2-yl-1-azoniabicyclo[3.3.1]nonan-5-yl)methyl]propanamide is sourced from PubChem (CID 118460199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).