4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine

C53H112N9+ — CID 158022141

IUPAC4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine
SMILESCC.CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCCCC1CNC1.CC(C)(C)CCN=C(N)N.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccncc1.CC1CC(N)C1
InChIInChI=1S/C11H24N.C11H23N.C9H13N.C8H18N2.C7H17N3.C5H11N.C2H6/c1-11(2,3)10-6-8-12(4,5)9-7-10;1-11(2,3)7-5-4-6-10-8-12-9-10;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10;1-7(2,3)4-5-10-6(8)9;1-4-2-5(6)3-4;1-2/h10H,6-9H2,1-5H3;10,12H,4-9H2,1-3H3;4-7H,1-3H3;9H,4-7H2,1-3H3;4-5H2,1-3H3,(H4,8,9,10);4-5H,2-3,6H2,1H3;1-2H3/q+1;;;;;;
InChIKeyFGEKWBJICQZOJF-UHFFFAOYSA-N
MW875.54 g/mol
LogP10.87
Rot. Bonds6

About 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine

4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine (PubChem CID 158022141) has the molecular formula C53H112N9+ and a molecular weight of 875.54 g/mol. Its IUPAC name is 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine.

Molecular Properties

Compound Name4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine
PubChem CID158022141
Molecular FormulaC53H112N9+
Molecular Weight875.54 g/mol
Exact Mass874.90
IUPAC Name4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine
SMILESCC.CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCCCC1CNC1.CC(C)(C)CCN=C(N)N.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccncc1.CC1CC(N)C1
InChIInChI=1S/C11H24N.C11H23N.C9H13N.C8H18N2.C7H17N3.C5H11N.C2H6/c1-11(2,3)10-6-8-12(4,5)9-7-10;1-11(2,3)7-5-4-6-10-8-12-9-10;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10;1-7(2,3)4-5-10-6(8)9;1-4-2-5(6)3-4;1-2/h10H,6-9H2,1-5H3;10,12H,4-9H2,1-3H3;4-7H,1-3H3;9H,4-7H2,1-3H3;4-5H2,1-3H3,(H4,8,9,10);4-5H,2-3,6H2,1H3;1-2H3/q+1;;;;;;
InChIKeyFGEKWBJICQZOJF-UHFFFAOYSA-N
XLogP10.87
TPSA130.61 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.54
LogP ≤ 510.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine?
The IUPAC name of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine (CID 158022141) is 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine.
What is the SMILES notation for 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine?
The canonical SMILES for 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine is CC.CC(C)(C)C1CC[N+](C)(C)CC1.CC(C)(C)CCCCC1CNC1.CC(C)(C)CCN=C(N)N.CC(C)(C)N1CCNCC1.CC(C)(C)c1ccncc1.CC1CC(N)C1.
What is the InChIKey of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine?
The InChIKey is FGEKWBJICQZOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N.C11H23N.C9H13N.C8H18N2.C7H17N3.C5H11N.C2H6/c1-11(2,3)10-6-8-12(4,5)9-7-10;1-11(2,3)7-5-4-6-10-8-12-9-10;1-9(2,3)8-4-6-10-7-5-8;1-8(2,3)10-6-4-9-5-7-10;1-7(2,3)4-5-10-6(8)9;1-4-2-5(6)3-4;1-2/h10H,6-9H2,1-5H3;10,12H,4-9H2,1-3H3;4-7H,1-3H3;9H,4-7H2,1-3H3;4-5H2,1-3H3,(H4,8,9,10);4-5H,2-3,6H2,1H3;1-2H3/q+1;;;;;;.
What are the key properties of 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine?
4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine has a molecular weight of 875.54 g/mol, XLogP of 10.87, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1-dimethylpiperidin-1-ium;1-tert-butylpiperazine;4-tert-butylpyridine;2-(3,3-dimethylbutyl)guanidine;3-(5,5-dimethylhexyl)azetidine;ethane;3-methylcyclobutan-1-amine is sourced from PubChem (CID 158022141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).