trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide

C12H28N2O2 — CID 134897877

IUPACtrimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide
SMILESC[N+](C)(C)CC1C=CC1C[N+](C)(C)C.[OH-].[OH-]
InChIInChI=1S/C12H26N2.2H2O/c1-13(2,3)9-11-7-8-12(11)10-14(4,5)6;;/h7-8,11-12H,9-10H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeySUTMJROUKADYGI-UHFFFAOYSA-L
MW232.37 g/mol
LogP0.85
Rot. Bonds4

About trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide

trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide (PubChem CID 134897877) has the molecular formula C12H28N2O2 and a molecular weight of 232.37 g/mol. Its IUPAC name is trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide.

Molecular Properties

Compound Nametrimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide
PubChem CID134897877
Molecular FormulaC12H28N2O2
Molecular Weight232.37 g/mol
Exact Mass232.22
IUPAC Nametrimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide
SMILESC[N+](C)(C)CC1C=CC1C[N+](C)(C)C.[OH-].[OH-]
InChIInChI=1S/C12H26N2.2H2O/c1-13(2,3)9-11-7-8-12(11)10-14(4,5)6;;/h7-8,11-12H,9-10H2,1-6H3;2*1H2/q+2;;/p-2
InChIKeySUTMJROUKADYGI-UHFFFAOYSA-L
XLogP0.85
TPSA60.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide?
The IUPAC name of trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide (CID 134897877) is trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide.
What is the SMILES notation for trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide?
The canonical SMILES for trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide is C[N+](C)(C)CC1C=CC1C[N+](C)(C)C.[OH-].[OH-].
What is the InChIKey of trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide?
The InChIKey is SUTMJROUKADYGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H26N2.2H2O/c1-13(2,3)9-11-7-8-12(11)10-14(4,5)6;;/h7-8,11-12H,9-10H2,1-6H3;2*1H2/q+2;;/p-2.
What are the key properties of trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide?
trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide has a molecular weight of 232.37 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-[(trimethylazaniumyl)methyl]cyclobut-2-en-1-yl]methyl]azanium dihydroxide is sourced from PubChem (CID 134897877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).