2-dodecyl-2-azoniaspiro[4.5]decane chloride

C21H42ClN — CID 13103

IUPAC2-dodecyl-2-azoniaspiro[4.5]decane chloride
SMILESCCCCCCCCCCCC[NH+]1CCC2(CCCCC2)C1.[Cl-]
InChIInChI=1S/C21H41N.ClH/c1-2-3-4-5-6-7-8-9-10-14-18-22-19-17-21(20-22)15-12-11-13-16-21;/h2-20H2,1H3;1H
InChIKeyBEPCLDBBWBAQAQ-UHFFFAOYSA-N
MW344.03 g/mol
LogP2.15
Rot. Bonds11

About 2-dodecyl-2-azoniaspiro[4.5]decane chloride

2-dodecyl-2-azoniaspiro[4.5]decane chloride (PubChem CID 13103) has the molecular formula C21H42ClN and a molecular weight of 344.03 g/mol. Its IUPAC name is 2-dodecyl-2-azoniaspiro[4.5]decane chloride.

Molecular Properties

Compound Name2-dodecyl-2-azoniaspiro[4.5]decane chloride
PubChem CID13103
Molecular FormulaC21H42ClN
Molecular Weight344.03 g/mol
Exact Mass343.30
IUPAC Name2-dodecyl-2-azoniaspiro[4.5]decane chloride
SMILESCCCCCCCCCCCC[NH+]1CCC2(CCCCC2)C1.[Cl-]
InChIInChI=1S/C21H41N.ClH/c1-2-3-4-5-6-7-8-9-10-14-18-22-19-17-21(20-22)15-12-11-13-16-21;/h2-20H2,1H3;1H
InChIKeyBEPCLDBBWBAQAQ-UHFFFAOYSA-N
XLogP2.15
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.03
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-2-azoniaspiro[4.5]decane chloride?
The IUPAC name of 2-dodecyl-2-azoniaspiro[4.5]decane chloride (CID 13103) is 2-dodecyl-2-azoniaspiro[4.5]decane chloride.
What is the SMILES notation for 2-dodecyl-2-azoniaspiro[4.5]decane chloride?
The canonical SMILES for 2-dodecyl-2-azoniaspiro[4.5]decane chloride is CCCCCCCCCCCC[NH+]1CCC2(CCCCC2)C1.[Cl-].
What is the InChIKey of 2-dodecyl-2-azoniaspiro[4.5]decane chloride?
The InChIKey is BEPCLDBBWBAQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41N.ClH/c1-2-3-4-5-6-7-8-9-10-14-18-22-19-17-21(20-22)15-12-11-13-16-21;/h2-20H2,1H3;1H.
What are the key properties of 2-dodecyl-2-azoniaspiro[4.5]decane chloride?
2-dodecyl-2-azoniaspiro[4.5]decane chloride has a molecular weight of 344.03 g/mol, XLogP of 2.15, 11 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dodecyl-2-azoniaspiro[4.5]decane chloride is sourced from PubChem (CID 13103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).