(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine

C21H33N2+ — CID 171840878

IUPAC(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
SMILESCN1CCC(C)(C)/C1=C\C=C\C=C\C=C\C1=[N+](C)CCC1(C)C
InChIInChI=1S/C21H33N2/c1-20(2)14-16-22(5)18(20)12-10-8-7-9-11-13-19-21(3,4)15-17-23(19)6/h7-13H,14-17H2,1-6H3/q+1
InChIKeyKERPJQKAATUFDL-UHFFFAOYSA-N
MW313.51 g/mol
LogP4.41
Rot. Bonds4

About (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine

(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine (PubChem CID 171840878) has the molecular formula C21H33N2+ and a molecular weight of 313.51 g/mol. Its IUPAC name is (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine.

Molecular Properties

Compound Name(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
PubChem CID171840878
Molecular FormulaC21H33N2+
Molecular Weight313.51 g/mol
Exact Mass313.26
IUPAC Name(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
SMILESCN1CCC(C)(C)/C1=C\C=C\C=C\C=C\C1=[N+](C)CCC1(C)C
InChIInChI=1S/C21H33N2/c1-20(2)14-16-22(5)18(20)12-10-8-7-9-11-13-19-21(3,4)15-17-23(19)6/h7-13H,14-17H2,1-6H3/q+1
InChIKeyKERPJQKAATUFDL-UHFFFAOYSA-N
XLogP4.41
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine?
The IUPAC name of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine (CID 171840878) is (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine.
What is the SMILES notation for (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine?
The canonical SMILES for (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine is CN1CCC(C)(C)/C1=C\C=C\C=C\C=C\C1=[N+](C)CCC1(C)C.
What is the InChIKey of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine?
The InChIKey is KERPJQKAATUFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N2/c1-20(2)14-16-22(5)18(20)12-10-8-7-9-11-13-19-21(3,4)15-17-23(19)6/h7-13H,14-17H2,1-6H3/q+1.
What are the key properties of (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine?
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine has a molecular weight of 313.51 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine is sourced from PubChem (CID 171840878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).