1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine

C18H32N3+ — CID 2320498

IUPAC1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2=CC(=[N+]3CCCC3)CC(C)(C)C2)CC1
InChIInChI=1S/C18H32N3/c1-4-19-9-11-21(12-10-19)17-13-16(14-18(2,3)15-17)20-7-5-6-8-20/h13H,4-12,14-15H2,1-3H3/q+1
InChIKeyNDTWTCSBAUELPI-UHFFFAOYSA-N
MW290.47 g/mol
LogP2.58
Rot. Bonds2

About 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine

1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine (PubChem CID 2320498) has the molecular formula C18H32N3+ and a molecular weight of 290.47 g/mol. Its IUPAC name is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine.

Molecular Properties

Compound Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine
PubChem CID2320498
Molecular FormulaC18H32N3+
Molecular Weight290.47 g/mol
Exact Mass290.26
IUPAC Name1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine
SMILESCCN1CCN(C2=CC(=[N+]3CCCC3)CC(C)(C)C2)CC1
InChIInChI=1S/C18H32N3/c1-4-19-9-11-21(12-10-19)17-13-16(14-18(2,3)15-17)20-7-5-6-8-20/h13H,4-12,14-15H2,1-3H3/q+1
InChIKeyNDTWTCSBAUELPI-UHFFFAOYSA-N
XLogP2.58
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.47
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine?
The IUPAC name of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine (CID 2320498) is 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine.
What is the SMILES notation for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine?
The canonical SMILES for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine is CCN1CCN(C2=CC(=[N+]3CCCC3)CC(C)(C)C2)CC1.
What is the InChIKey of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine?
The InChIKey is NDTWTCSBAUELPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N3/c1-4-19-9-11-21(12-10-19)17-13-16(14-18(2,3)15-17)20-7-5-6-8-20/h13H,4-12,14-15H2,1-3H3/q+1.
What are the key properties of 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine?
1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine has a molecular weight of 290.47 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)-4-ethylpiperazine is sourced from PubChem (CID 2320498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).