1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane

C30H59N3+2 — CID 169178851

IUPAC1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC(CCCCCCCCCC[N+]12CCN(CC1)C2)CCCCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C30H59N3/c1-29(15-11-7-9-12-21-32-23-16-30(17-24-32)18-25-32)14-10-6-4-2-3-5-8-13-22-33-26-19-31(28-33)20-27-33/h29-30H,2-28H2,1H3/q+2
InChIKeySGUSWYCUDJHALF-UHFFFAOYSA-N
MW461.82 g/mol
LogP6.82
Rot. Bonds18

About 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane

1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane (PubChem CID 169178851) has the molecular formula C30H59N3+2 and a molecular weight of 461.82 g/mol. Its IUPAC name is 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
PubChem CID169178851
Molecular FormulaC30H59N3+2
Molecular Weight461.82 g/mol
Exact Mass461.47
IUPAC Name1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane
SMILESCC(CCCCCCCCCC[N+]12CCN(CC1)C2)CCCCCC[N+]12CCC(CC1)CC2
InChIInChI=1S/C30H59N3/c1-29(15-11-7-9-12-21-32-23-16-30(17-24-32)18-25-32)14-10-6-4-2-3-5-8-13-22-33-26-19-31(28-33)20-27-33/h29-30H,2-28H2,1H3/q+2
InChIKeySGUSWYCUDJHALF-UHFFFAOYSA-N
XLogP6.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.82
LogP ≤ 56.82
H-Bond Donors ≤ 50
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

2-(1-Azabicyclo[2.2.1]heptan-2-yl)-1-azabicyclo[2.2.2]octane
CID 57312536
3-[1-(5-Ethyl-1-azabicyclo[2.2.1]heptan-3-yl)propan-2-yl]-1-azabicyclo[2.2.2]octane
CID 156426985
1-(3-Methylbutyl)-3-propan-2-ylimidazolidine;1-(3-methylbutyl)-4-propan-2-ylpiperazine;1-(3-methylbutyl)-4-propan-2-ylpiperidine;4-(3-methylbutyl)-1-propan-2-ylpiperidine;1-(3-methylbutyl)-3-propan-2-ylpyrrolidine
CID 157492291

Frequently Asked Questions

What is the IUPAC name of 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
The IUPAC name of 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane (CID 169178851) is 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane.
What is the SMILES notation for 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
The canonical SMILES for 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane is CC(CCCCCCCCCC[N+]12CCN(CC1)C2)CCCCCC[N+]12CCC(CC1)CC2.
What is the InChIKey of 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
The InChIKey is SGUSWYCUDJHALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H59N3/c1-29(15-11-7-9-12-21-32-23-16-30(17-24-32)18-25-32)14-10-6-4-2-3-5-8-13-22-33-26-19-31(28-33)20-27-33/h29-30H,2-28H2,1H3/q+2.
What are the key properties of 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane?
1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane has a molecular weight of 461.82 g/mol, XLogP of 6.82, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[17-(4-aza-1-azoniabicyclo[2.2.1]heptan-1-yl)-7-methylheptadecyl]-1-azoniabicyclo[2.2.2]octane is sourced from PubChem (CID 169178851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).