tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine

C42H97N4+3 — CID 161393450

IUPACtert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine
SMILESCC(C)(C)[N+](C)(C)C.CC(C)(C)[N+]1(C)CCCC1.CCCCCCCCCCCCCC[N+](C)(C)C(C)(C)C.CN(C)C(C)(C)C
InChIInChI=1S/C20H44N.C9H20N.C7H18N.C6H15N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5,6)20(2,3)4;1-9(2,3)10(4)7-5-6-8-10;1-7(2,3)8(4,5)6;1-6(2,3)7(4)5/h7-19H2,1-6H3;5-8H2,1-4H3;1-6H3;1-5H3/q3*+1;
InChIKeyKQVAOIGXPLLGTK-UHFFFAOYSA-N
MW658.27 g/mol
LogP11.43
Rot. Bonds13

About tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine

tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine (PubChem CID 161393450) has the molecular formula C42H97N4+3 and a molecular weight of 658.27 g/mol. Its IUPAC name is tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine.

Molecular Properties

Compound Nametert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine
PubChem CID161393450
Molecular FormulaC42H97N4+3
Molecular Weight658.27 g/mol
Exact Mass657.77
IUPAC Nametert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine
SMILESCC(C)(C)[N+](C)(C)C.CC(C)(C)[N+]1(C)CCCC1.CCCCCCCCCCCCCC[N+](C)(C)C(C)(C)C.CN(C)C(C)(C)C
InChIInChI=1S/C20H44N.C9H20N.C7H18N.C6H15N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5,6)20(2,3)4;1-9(2,3)10(4)7-5-6-8-10;1-7(2,3)8(4,5)6;1-6(2,3)7(4)5/h7-19H2,1-6H3;5-8H2,1-4H3;1-6H3;1-5H3/q3*+1;
InChIKeyKQVAOIGXPLLGTK-UHFFFAOYSA-N
XLogP11.43
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.27
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[icosyl(dimethyl)azaniumyl]-2-methylpropanoate
CID 122612391
hexadecyl-dimethyl-(2-phenylpropan-2-yl)azanium
CID 151761205
1-tert-butyl-1-methylaziridin-1-ium
CID 19838337
1-methyl-1-nonylpyrrolidin-1-ium
CID 66835403
decyl-dimethyl-tetradecylazanium
CID 13075680
decyl-heptadecyl-dimethylazanium
CID 22158969
heptadecyl-dihexadecyl-methylazanium
CID 174998798
icosyl-[6-[icosyl(dimethyl)azaniumyl]hexyl]-dimethylazanium
CID 154725315
heptyl-dimethyl-undecylazanium
CID 122480849
decyl-hexadecyl-dimethylazanium
CID 102585787
dimethyl-octadecyl-tricosylazanium
CID 158669819
decyl-[4-[decyl(dimethyl)azaniumyl]butyl]-dimethylazanium
CID 12958280

Frequently Asked Questions

What is the IUPAC name of tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine?
The IUPAC name of tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine (CID 161393450) is tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine.
What is the SMILES notation for tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine?
The canonical SMILES for tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine is CC(C)(C)[N+](C)(C)C.CC(C)(C)[N+]1(C)CCCC1.CCCCCCCCCCCCCC[N+](C)(C)C(C)(C)C.CN(C)C(C)(C)C.
What is the InChIKey of tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine?
The InChIKey is KQVAOIGXPLLGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N.C9H20N.C7H18N.C6H15N/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-21(5,6)20(2,3)4;1-9(2,3)10(4)7-5-6-8-10;1-7(2,3)8(4,5)6;1-6(2,3)7(4)5/h7-19H2,1-6H3;5-8H2,1-4H3;1-6H3;1-5H3/q3*+1;.
What are the key properties of tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine?
tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine has a molecular weight of 658.27 g/mol, XLogP of 11.43, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-dimethyl-tetradecylazanium;1-tert-butyl-1-methylpyrrolidin-1-ium;tert-butyl(trimethyl)azanium;N,N,2-trimethylpropan-2-amine is sourced from PubChem (CID 161393450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).