ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium

C11H22N2+2 — CID 123494882

IUPACethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium
SMILESC/C=[N+](\C)CC(C)C1=C(C)[N+]1(C)C
InChIInChI=1S/C11H22N2/c1-7-12(4)8-9(2)11-10(3)13(11,5)6/h7,9H,8H2,1-6H3/q+2/b12-7+
InChIKeyBXQLYMGUBLLJAL-KPKJPENVSA-N
MW182.31 g/mol
LogP1.68
Rot. Bonds3

About ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium

ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium (PubChem CID 123494882) has the molecular formula C11H22N2+2 and a molecular weight of 182.31 g/mol. Its IUPAC name is ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium.

Molecular Properties

Compound Nameethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium
PubChem CID123494882
Molecular FormulaC11H22N2+2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Nameethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium
SMILESC/C=[N+](\C)CC(C)C1=C(C)[N+]1(C)C
InChIInChI=1S/C11H22N2/c1-7-12(4)8-9(2)11-10(3)13(11,5)6/h7,9H,8H2,1-6H3/q+2/b12-7+
InChIKeyBXQLYMGUBLLJAL-KPKJPENVSA-N
XLogP1.68
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

6-ethyl-1,5-dimethyl-2H-pyrazine
CID 126561475
butane;N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)ethanimine;ethane
CID 170634492
N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)ethanimine
CID 170634493
2-methyl-N-(5-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)butan-1-imine
CID 174306415
N-(1,5-dimethyl-3,6-dihydro-2H-pyridin-4-yl)-2-methylbutan-1-imine
CID 145116847

Frequently Asked Questions

What is the IUPAC name of ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium?
The IUPAC name of ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium (CID 123494882) is ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium.
What is the SMILES notation for ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium?
The canonical SMILES for ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium is C/C=[N+](\C)CC(C)C1=C(C)[N+]1(C)C.
What is the InChIKey of ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium?
The InChIKey is BXQLYMGUBLLJAL-KPKJPENVSA-N. The full InChI is InChI=1S/C11H22N2/c1-7-12(4)8-9(2)11-10(3)13(11,5)6/h7,9H,8H2,1-6H3/q+2/b12-7+.
What are the key properties of ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium?
ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium has a molecular weight of 182.31 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethylidene-methyl-[2-(1,1,3-trimethylazirin-1-ium-2-yl)propyl]azanium is sourced from PubChem (CID 123494882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).