5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium

C14H28N+ — CID 123341269

IUPAC5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium
SMILESCC=C[N+]1(C)CCCC(CC)CCC1C
InChIInChI=1S/C14H28N/c1-5-11-15(4)12-7-8-14(6-2)10-9-13(15)3/h5,11,13-14H,6-10,12H2,1-4H3/q+1
InChIKeyOQRHEZLBXGKBBY-UHFFFAOYSA-N
MW210.38 g/mol
LogP3.96
Rot. Bonds2

About 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium

5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium (PubChem CID 123341269) has the molecular formula C14H28N+ and a molecular weight of 210.38 g/mol. Its IUPAC name is 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium.

Molecular Properties

Compound Name5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium
PubChem CID123341269
Molecular FormulaC14H28N+
Molecular Weight210.38 g/mol
Exact Mass210.22
IUPAC Name5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium
SMILESCC=C[N+]1(C)CCCC(CC)CCC1C
InChIInChI=1S/C14H28N/c1-5-11-15(4)12-7-8-14(6-2)10-9-13(15)3/h5,11,13-14H,6-10,12H2,1-4H3/q+1
InChIKeyOQRHEZLBXGKBBY-UHFFFAOYSA-N
XLogP3.96
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(7Z)-1,2,3-trimethyl-3,4,5,6-tetrahydro-2H-azocine
CID 58293716
1,2,3-trimethyl-3,4,5,6-tetrahydro-2H-azocine
CID 76744098
(7Z)-5-methyl-1-propan-2-yl-3,4,5,6-tetrahydro-2H-azocine
CID 88578526
1-Ethenyl-2,3-dimethyl-4-methylideneazocane
CID 124112795
N-ethyl-3-methyl-N-[(Z)-prop-1-enyl]heptan-3-amine
CID 126627311
(Z)-N-(1-cyclohexylethyl)-N-methylprop-1-en-1-amine
CID 135161967
N-ethyl-2-methyl-N-[(Z)-prop-1-enyl]heptan-4-amine
CID 144460768
4-Ethyl-1-prop-1-en-2-ylazocane
CID 164008732
1-prop-1-enyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
CID 175548679

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium?
The IUPAC name of 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium (CID 123341269) is 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium.
What is the SMILES notation for 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium?
The canonical SMILES for 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium is CC=C[N+]1(C)CCCC(CC)CCC1C.
What is the InChIKey of 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium?
The InChIKey is OQRHEZLBXGKBBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N/c1-5-11-15(4)12-7-8-14(6-2)10-9-13(15)3/h5,11,13-14H,6-10,12H2,1-4H3/q+1.
What are the key properties of 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium?
5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium has a molecular weight of 210.38 g/mol, XLogP of 3.96, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,2-dimethyl-1-prop-1-enylazocan-1-ium is sourced from PubChem (CID 123341269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).