N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine

C16H33N2+ — CID 18727336

IUPACN-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine
SMILESCCNC1(C)C2(C)C(C)C[N+](C)(C1(C)C)C2(C)C
InChIInChI=1S/C16H33N2/c1-10-17-16(8)14(5,6)18(9)11-12(2)15(16,7)13(18,3)4/h12,17H,10-11H2,1-9H3/q+1
InChIKeySWFQYCYJLSODNU-UHFFFAOYSA-N
MW253.45 g/mol
LogP3.03
Rot. Bonds2

About N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine

N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine (PubChem CID 18727336) has the molecular formula C16H33N2+ and a molecular weight of 253.45 g/mol. Its IUPAC name is N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine.

Molecular Properties

Compound NameN-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine
PubChem CID18727336
Molecular FormulaC16H33N2+
Molecular Weight253.45 g/mol
Exact Mass253.26
IUPAC NameN-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine
SMILESCCNC1(C)C2(C)C(C)C[N+](C)(C1(C)C)C2(C)C
InChIInChI=1S/C16H33N2/c1-10-17-16(8)14(5,6)18(9)11-12(2)15(16,7)13(18,3)4/h12,17H,10-11H2,1-9H3/q+1
InChIKeySWFQYCYJLSODNU-UHFFFAOYSA-N
XLogP3.03
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.45
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine?
The IUPAC name of N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine (CID 18727336) is N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine.
What is the SMILES notation for N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine?
The canonical SMILES for N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine is CCNC1(C)C2(C)C(C)C[N+](C)(C1(C)C)C2(C)C.
What is the InChIKey of N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine?
The InChIKey is SWFQYCYJLSODNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N2/c1-10-17-16(8)14(5,6)18(9)11-12(2)15(16,7)13(18,3)4/h12,17H,10-11H2,1-9H3/q+1.
What are the key properties of N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine?
N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine has a molecular weight of 253.45 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1,2,2,3,4,5,7,7-octamethyl-1-azoniabicyclo[2.2.1]heptan-3-amine is sourced from PubChem (CID 18727336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).