N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide

C14H24N5O+ — CID 57340847

IUPACN-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1
InChIInChI=1S/C14H23N5O/c1-10(20)15-8-11-9-18(17-16-11)12-6-13-4-5-14(7-12)19(13,2)3/h9,12-14H,4-8H2,1-3H3/p+1/t12?,13-,14+
InChIKeySZDYKWSYYPWQMN-AGUYFDCRSA-O
MW278.38 g/mol
LogP0.86
Rot. Bonds3

About N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide

N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide (PubChem CID 57340847) has the molecular formula C14H24N5O+ and a molecular weight of 278.38 g/mol. Its IUPAC name is N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide
PubChem CID57340847
Molecular FormulaC14H24N5O+
Molecular Weight278.38 g/mol
Exact Mass278.20
IUPAC NameN-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide
SMILESCC(=O)NCc1cn(C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1
InChIInChI=1S/C14H23N5O/c1-10(20)15-8-11-9-18(17-16-11)12-6-13-4-5-14(7-12)19(13,2)3/h9,12-14H,4-8H2,1-3H3/p+1/t12?,13-,14+
InChIKeySZDYKWSYYPWQMN-AGUYFDCRSA-O
XLogP0.86
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide?
The IUPAC name of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide (CID 57340847) is N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide.
What is the SMILES notation for N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide?
The canonical SMILES for N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide is CC(=O)NCc1cn(C2C[C@H]3CC[C@@H](C2)[N+]3(C)C)nn1.
What is the InChIKey of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide?
The InChIKey is SZDYKWSYYPWQMN-AGUYFDCRSA-O. The full InChI is InChI=1S/C14H23N5O/c1-10(20)15-8-11-9-18(17-16-11)12-6-13-4-5-14(7-12)19(13,2)3/h9,12-14H,4-8H2,1-3H3/p+1/t12?,13-,14+.
What are the key properties of N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide?
N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide has a molecular weight of 278.38 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(1S,5R)-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan-3-yl]triazol-4-yl]methyl]acetamide is sourced from PubChem (CID 57340847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).