1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium

C21H40N+ — CID 123142037

IUPAC1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium
SMILESCC(C)C(C)C(C)(C)CCCC1C2CC12[N+]1(C)C(C)C1(C)C
InChIInChI=1S/C21H40N/c1-14(2)15(3)19(5,6)12-10-11-17-18-13-21(17,18)22(9)16(4)20(22,7)8/h14-18H,10-13H2,1-9H3/q+1
InChIKeyFTUFTYCRSCOBTQ-UHFFFAOYSA-N
MW306.56 g/mol
LogP5.49
Rot. Bonds7

About 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium

1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium (PubChem CID 123142037) has the molecular formula C21H40N+ and a molecular weight of 306.56 g/mol. Its IUPAC name is 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium.

Molecular Properties

Compound Name1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium
PubChem CID123142037
Molecular FormulaC21H40N+
Molecular Weight306.56 g/mol
Exact Mass306.32
IUPAC Name1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium
SMILESCC(C)C(C)C(C)(C)CCCC1C2CC12[N+]1(C)C(C)C1(C)C
InChIInChI=1S/C21H40N/c1-14(2)15(3)19(5,6)12-10-11-17-18-13-21(17,18)22(9)16(4)20(22,7)8/h14-18H,10-13H2,1-9H3/q+1
InChIKeyFTUFTYCRSCOBTQ-UHFFFAOYSA-N
XLogP5.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.56
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium?
The IUPAC name of 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium (CID 123142037) is 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium.
What is the SMILES notation for 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium?
The canonical SMILES for 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium is CC(C)C(C)C(C)(C)CCCC1C2CC12[N+]1(C)C(C)C1(C)C.
What is the InChIKey of 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium?
The InChIKey is FTUFTYCRSCOBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N/c1-14(2)15(3)19(5,6)12-10-11-17-18-13-21(17,18)22(9)16(4)20(22,7)8/h14-18H,10-13H2,1-9H3/q+1.
What are the key properties of 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium?
1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium has a molecular weight of 306.56 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3-tetramethyl-1-[2-(4,4,5,6-tetramethylheptyl)-1-bicyclo[1.1.0]butanyl]aziridin-1-ium is sourced from PubChem (CID 123142037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).