1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane

C31H63N3+2 — CID 170214856

IUPAC1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC[N+]1(CCCCCCCCCCC(C)CCCCCC[N+]23CCC(CC2)CC3)CCNCC1
InChIInChI=1S/C31H63N3/c1-3-33(28-21-32-22-29-33)23-14-10-7-5-4-6-8-12-16-30(2)17-13-9-11-15-24-34-25-18-31(19-26-34)20-27-34/h30-32H,3-29H2,1-2H3/q+2
InChIKeyBZOWRKMZIQGYPC-UHFFFAOYSA-N
MW477.87 g/mol
LogP7.15
Rot. Bonds19

About 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane

1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 170214856) has the molecular formula C31H63N3+2 and a molecular weight of 477.87 g/mol. Its IUPAC name is 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID170214856
Molecular FormulaC31H63N3+2
Molecular Weight477.87 g/mol
Exact Mass477.50
IUPAC Name1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC[N+]1(CCCCCCCCCCC(C)CCCCCC[N+]23CCC(CC2)CC3)CCNCC1
InChIInChI=1S/C31H63N3/c1-3-33(28-21-32-22-29-33)23-14-10-7-5-4-6-8-12-16-30(2)17-13-9-11-15-24-34-25-18-31(19-26-34)20-27-34/h30-32H,3-29H2,1-2H3/q+2
InChIKeyBZOWRKMZIQGYPC-UHFFFAOYSA-N
XLogP7.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.87
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3,7-dimethyloctyl)-1-ethylpiperidin-1-ium iodide
CID 11234378
27-methyltripentacontane
CID 91450521
8,13-dimethyloctacosane
CID 71323274
6-methylheptacosane
CID 22223776
15-methylhexatriacontane
CID 86002594
10,16-dimethyldotriacontane
CID 91748795
15-methyldotriacontane
CID 54168480
20-methyltetracontane
CID 20659070
8-methyloctacosane
CID 22224109
13,19-dimethylhentriacontane
CID 86136051
(6S)-6-methylnonadecane
CID 170848379
13,23-dimethylhexatriacontane
CID 6430392

Frequently Asked Questions

What is the IUPAC name of 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane (CID 170214856) is 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane is CC[N+]1(CCCCCCCCCCC(C)CCCCCC[N+]23CCC(CC2)CC3)CCNCC1.
What is the InChIKey of 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is BZOWRKMZIQGYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N3/c1-3-33(28-21-32-22-29-33)23-14-10-7-5-4-6-8-12-16-30(2)17-13-9-11-15-24-34-25-18-31(19-26-34)20-27-34/h30-32H,3-29H2,1-2H3/q+2.
What are the key properties of 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 477.87 g/mol, XLogP of 7.15, 19 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17-(1-ethylpiperazin-1-ium-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 170214856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).