(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium

C14H23N2+ — CID 174103827

IUPAC(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium
SMILESCC/C1=C/C(C)CCC2=NC=C(C)[N+]2(C)C1
InChIInChI=1S/C14H23N2/c1-5-13-8-11(2)6-7-14-15-9-12(3)16(14,4)10-13/h8-9,11H,5-7,10H2,1-4H3/q+1/b13-8-
InChIKeyCLWOUCNCWSMTNI-JYRVWZFOSA-N
MW219.35 g/mol
LogP3.47
Rot. Bonds1

About (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium

(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium (PubChem CID 174103827) has the molecular formula C14H23N2+ and a molecular weight of 219.35 g/mol. Its IUPAC name is (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium.

Molecular Properties

Compound Name(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium
PubChem CID174103827
Molecular FormulaC14H23N2+
Molecular Weight219.35 g/mol
Exact Mass219.19
IUPAC Name(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium
SMILESCC/C1=C/C(C)CCC2=NC=C(C)[N+]2(C)C1
InChIInChI=1S/C14H23N2/c1-5-13-8-11(2)6-7-14-15-9-12(3)16(14,4)10-13/h8-9,11H,5-7,10H2,1-4H3/q+1/b13-8-
InChIKeyCLWOUCNCWSMTNI-JYRVWZFOSA-N
XLogP3.47
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.35
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium?
The IUPAC name of (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium (CID 174103827) is (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium.
What is the SMILES notation for (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium?
The canonical SMILES for (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium is CC/C1=C/C(C)CCC2=NC=C(C)[N+]2(C)C1.
What is the InChIKey of (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium?
The InChIKey is CLWOUCNCWSMTNI-JYRVWZFOSA-N. The full InChI is InChI=1S/C14H23N2/c1-5-13-8-11(2)6-7-14-15-9-12(3)16(14,4)10-13/h8-9,11H,5-7,10H2,1-4H3/q+1/b13-8-.
What are the key properties of (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium?
(6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium has a molecular weight of 219.35 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-6-ethyl-3,4,8-trimethyl-5,8,9,10-tetrahydroimidazo[1,2-a]azocin-4-ium is sourced from PubChem (CID 174103827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).