1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine

C17H29N2+ — CID 59032513

IUPAC1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
SMILESCN1CCC(C)(C)C1=CC=CC1=[N+](C)CCC1(C)C
InChIInChI=1S/C17H29N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-9H,10-13H2,1-6H3/q+1
InChIKeyIWPMYJMGRWUTKF-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.30
Rot. Bonds2

About 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine

1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine (PubChem CID 59032513) has the molecular formula C17H29N2+ and a molecular weight of 261.43 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
PubChem CID59032513
Molecular FormulaC17H29N2+
Molecular Weight261.43 g/mol
Exact Mass261.23
IUPAC Name1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
SMILESCN1CCC(C)(C)C1=CC=CC1=[N+](C)CCC1(C)C
InChIInChI=1S/C17H29N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-9H,10-13H2,1-6H3/q+1
InChIKeyIWPMYJMGRWUTKF-UHFFFAOYSA-N
XLogP3.30
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine iodide
CID 15945020
5,5-dimethyl-N,N-dipropyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945262
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine iodide
CID 15945344
1-(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-yl)pyrrolidine;iodide
CID 2308084
(5,5-Dimethyl-3-pyrrolidin-1-ium-1-ylidene-cyclohexen-1-yl)-dipropyl-amine;iodide
CID 2315545
N,N-diethyl-5,5-dimethyl-3-pyrrolidin-1-ium-1-ylidenecyclohexen-1-amine
CID 2315561
1,2,3-trimethyl-5-[5-(1,2,3-trimethyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)pent-4-enylidene]pyrrolidine
CID 53730434
1,3,3-Trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
CID 54356798
CID 59085214
CID 59085214
1,3,3-Trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59908601
(2E)-1-methyl-2-[(2E)-2-[2-methyl-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 59933547
1,3,3-Trimethyl-2-[(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)methylidene]pyrrolidine
CID 59941725

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
The IUPAC name of 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine (CID 59032513) is 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
The canonical SMILES for 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine is CN1CCC(C)(C)C1=CC=CC1=[N+](C)CCC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
The InChIKey is IWPMYJMGRWUTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-9H,10-13H2,1-6H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine?
1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine has a molecular weight of 261.43 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine is sourced from PubChem (CID 59032513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).