4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium

C38H85N5O+4 — CID 158852639

IUPAC4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium
SMILESCC(C)(C)N1CC[N+](C)(C)CC1.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCOCC1
InChIInChI=1S/C10H23N2.C10H22N.C9H20NO.C9H20N/c1-10(2,3)11-6-8-12(4,5)9-7-11;1-10(2,3)11(4)8-6-5-7-9-11;1-9(2,3)10(4)5-7-11-8-6-10;1-9(2,3)10(4)7-5-6-8-10/h6-9H2,1-5H3;5-9H2,1-4H3;5-8H2,1-4H3;5-8H2,1-4H3/q4*+1
InChIKeyVDPWMTBSAGVOAT-UHFFFAOYSA-N
MW628.13 g/mol
LogP6.88
Rot. Bonds

About 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium

4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium (PubChem CID 158852639) has the molecular formula C38H85N5O+4 and a molecular weight of 628.13 g/mol. Its IUPAC name is 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium.

Molecular Properties

Compound Name4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium
PubChem CID158852639
Molecular FormulaC38H85N5O+4
Molecular Weight628.13 g/mol
Exact Mass627.67
IUPAC Name4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium
SMILESCC(C)(C)N1CC[N+](C)(C)CC1.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCOCC1
InChIInChI=1S/C10H23N2.C10H22N.C9H20NO.C9H20N/c1-10(2,3)11-6-8-12(4,5)9-7-11;1-10(2,3)11(4)8-6-5-7-9-11;1-9(2,3)10(4)5-7-11-8-6-10;1-9(2,3)10(4)7-5-6-8-10/h6-9H2,1-5H3;5-9H2,1-4H3;5-8H2,1-4H3;5-8H2,1-4H3/q4*+1
InChIKeyVDPWMTBSAGVOAT-UHFFFAOYSA-N
XLogP6.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.13
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium?
The IUPAC name of 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium (CID 158852639) is 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium.
What is the SMILES notation for 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium?
The canonical SMILES for 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium is CC(C)(C)N1CC[N+](C)(C)CC1.CC(C)(C)[N+]1(C)CCCC1.CC(C)(C)[N+]1(C)CCCCC1.CC(C)(C)[N+]1(C)CCOCC1.
What is the InChIKey of 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium?
The InChIKey is VDPWMTBSAGVOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H23N2.C10H22N.C9H20NO.C9H20N/c1-10(2,3)11-6-8-12(4,5)9-7-11;1-10(2,3)11(4)8-6-5-7-9-11;1-9(2,3)10(4)5-7-11-8-6-10;1-9(2,3)10(4)7-5-6-8-10/h6-9H2,1-5H3;5-9H2,1-4H3;5-8H2,1-4H3;5-8H2,1-4H3/q4*+1.
What are the key properties of 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium?
4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium has a molecular weight of 628.13 g/mol, XLogP of 6.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1,1-dimethylpiperazin-1-ium;4-tert-butyl-4-methylmorpholin-4-ium;1-tert-butyl-1-methylpiperidin-1-ium;1-tert-butyl-1-methylpyrrolidin-1-ium is sourced from PubChem (CID 158852639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).