1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane

C58H140N6O2 — CID 158182470

IUPAC1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane
SMILESC.C.C.C.CC(C)(C)[N+]1(C)CCCC1CO.CC1(O)C[N+](C)(C(C)(C)C)C1.CC1CC[N+](C)(C(C)(C)C)CC1.CC1C[N+](C)(C(C)(C)C)C1.CN1CC[N+](C)(C(C)(C)C)CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C11H24N.C10H23N2.C10H22NO.C9H20NO.C9H20N.4CH4.5CH3/c1-10-6-8-12(5,9-7-10)11(2,3)4;1-10(2,3)12(5)8-6-11(4)7-9-12;1-10(2,3)11(4)7-5-6-9(11)8-12;1-8(2,3)10(5)6-9(4,11)7-10;1-8-6-10(5,7-8)9(2,3)4;;;;;;;;;/h10H,6-9H2,1-5H3;6-9H2,1-5H3;9,12H,5-8H2,1-4H3;11H,6-7H2,1-5H3;8H,6-7H2,1-5H3;4*1H4;5*1H3/q5*+1;;;;;5*-1
InChIKeyLXYDYQUVVCCYMV-UHFFFAOYSA-N
MW953.80 g/mol
LogP12.90
Rot. Bonds1

About 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane

1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane (PubChem CID 158182470) has the molecular formula C58H140N6O2 and a molecular weight of 953.80 g/mol. Its IUPAC name is 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane.

Molecular Properties

Compound Name1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane
PubChem CID158182470
Molecular FormulaC58H140N6O2
Molecular Weight953.80 g/mol
Exact Mass953.10
IUPAC Name1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane
SMILESC.C.C.C.CC(C)(C)[N+]1(C)CCCC1CO.CC1(O)C[N+](C)(C(C)(C)C)C1.CC1CC[N+](C)(C(C)(C)C)CC1.CC1C[N+](C)(C(C)(C)C)C1.CN1CC[N+](C)(C(C)(C)C)CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-]
InChIInChI=1S/C11H24N.C10H23N2.C10H22NO.C9H20NO.C9H20N.4CH4.5CH3/c1-10-6-8-12(5,9-7-10)11(2,3)4;1-10(2,3)12(5)8-6-11(4)7-9-12;1-10(2,3)11(4)7-5-6-9(11)8-12;1-8(2,3)10(5)6-9(4,11)7-10;1-8-6-10(5,7-8)9(2,3)4;;;;;;;;;/h10H,6-9H2,1-5H3;6-9H2,1-5H3;9,12H,5-8H2,1-4H3;11H,6-7H2,1-5H3;8H,6-7H2,1-5H3;4*1H4;5*1H3/q5*+1;;;;;5*-1
InChIKeyLXYDYQUVVCCYMV-UHFFFAOYSA-N
XLogP12.90
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500953.80
LogP ≤ 512.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-1,4-dimethylpiperazin-1-ium
CID 58529148
1-tert-butyl-1-methylaziridin-1-ium
CID 19838337
1,4-dimethylcyclohexan-1-ol;ethane;1-methyl-4-propan-2-ylpiperidine
CID 142483448
N,N-dimethylmethanamine;1,4-dimethylpiperazine;1,4-dimethylpiperidine;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 159296161
methane;1,1,4-trimethylpiperazin-1-ium
CID 160518182
1-tert-butyl-1-methyl-3,4,6,7,8,9,10,10a-octahydro-2H-pyrimido[1,2-a]azepin-1-ium
CID 91308454
methylcyclohexane;bis(1-methylpiperidine);1-methylpyrrolidine
CID 158500859
1,5,8,11-tetramethyl-1,5-diazacyclotridecane
CID 10610105
methane;1-methylazepane;1-methylazetidine;methylcyclobutane;bis(methylcyclohexane);tris(1-methylpiperidine);1-methylpyrrolidine
CID 159749342
1-tert-butylazetidine;1-tert-butyl-4-methylpiperazine;1-tert-butyl-4-methylpiperidine;1-tert-butylpiperidine;methane
CID 158280327
ethane;1-methyl-4-[(4-methylpiperidin-1-yl)methyl]piperidin-4-ol
CID 177319493
1-cyclohexyl-3,5-dimethyl-1-oxidopiperidin-1-ium-3,5-diol
CID 71392493

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane?
The IUPAC name of 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane (CID 158182470) is 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane.
What is the SMILES notation for 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane?
The canonical SMILES for 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane is C.C.C.C.CC(C)(C)[N+]1(C)CCCC1CO.CC1(O)C[N+](C)(C(C)(C)C)C1.CC1CC[N+](C)(C(C)(C)C)CC1.CC1C[N+](C)(C(C)(C)C)C1.CN1CC[N+](C)(C(C)(C)C)CC1.[CH3-].[CH3-].[CH3-].[CH3-].[CH3-].
What is the InChIKey of 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane?
The InChIKey is LXYDYQUVVCCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C10H23N2.C10H22NO.C9H20NO.C9H20N.4CH4.5CH3/c1-10-6-8-12(5,9-7-10)11(2,3)4;1-10(2,3)12(5)8-6-11(4)7-9-12;1-10(2,3)11(4)7-5-6-9(11)8-12;1-8(2,3)10(5)6-9(4,11)7-10;1-8-6-10(5,7-8)9(2,3)4;;;;;;;;;/h10H,6-9H2,1-5H3;6-9H2,1-5H3;9,12H,5-8H2,1-4H3;11H,6-7H2,1-5H3;8H,6-7H2,1-5H3;4*1H4;5*1H3/q5*+1;;;;;5*-1.
What are the key properties of 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane?
1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane has a molecular weight of 953.80 g/mol, XLogP of 12.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1,3-dimethylazetidin-1-ium;1-tert-butyl-1,3-dimethylazetidin-1-ium-3-ol;1-tert-butyl-1,4-dimethylpiperazin-1-ium;1-tert-butyl-1,4-dimethylpiperidin-1-ium;(1-tert-butyl-1-methylpyrrolidin-1-ium-2-yl)methanol;carbanide;methane is sourced from PubChem (CID 158182470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).