1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride

C18H37ClN2 — CID 71384367

IUPAC1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILESCCCCCCCCCCCC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C18H37N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;/h2-18H2,1H3;1H/q+1;/p-1
InChIKeyDTVVDVYYIPWKOV-UHFFFAOYSA-M
MW316.96 g/mol
LogP1.06
Rot. Bonds11

About 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride

1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride (PubChem CID 71384367) has the molecular formula C18H37ClN2 and a molecular weight of 316.96 g/mol. Its IUPAC name is 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride.

Molecular Properties

Compound Name1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
PubChem CID71384367
Molecular FormulaC18H37ClN2
Molecular Weight316.96 g/mol
Exact Mass316.26
IUPAC Name1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride
SMILESCCCCCCCCCCCC[N+]12CCN(CC1)CC2.[Cl-]
InChIInChI=1S/C18H37N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;/h2-18H2,1H3;1H/q+1;/p-1
InChIKeyDTVVDVYYIPWKOV-UHFFFAOYSA-M
XLogP1.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.96
LogP ≤ 51.06
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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Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The IUPAC name of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride (CID 71384367) is 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride.
What is the SMILES notation for 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The canonical SMILES for 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride is CCCCCCCCCCCC[N+]12CCN(CC1)CC2.[Cl-].
What is the InChIKey of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
The InChIKey is DTVVDVYYIPWKOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H37N2.ClH/c1-2-3-4-5-6-7-8-9-10-11-15-20-16-12-19(13-17-20)14-18-20;/h2-18H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride?
1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride has a molecular weight of 316.96 g/mol, XLogP of 1.06, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-4-aza-1-azoniabicyclo[2.2.2]octane chloride is sourced from PubChem (CID 71384367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).