(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine

C20H28ClN2+ — CID 134352147

IUPAC(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine
SMILESCN1CCC/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)CCC2)=C1Cl
InChIInChI=1S/C20H28ClN2/c1-22-14-4-8-18(22)12-10-16-6-3-7-17(20(16)21)11-13-19-9-5-15-23(19)2/h10-13H,3-9,14-15H2,1-2H3/q+1
InChIKeyNOZANZHJTJYXGH-UHFFFAOYSA-N
MW331.91 g/mol
LogP4.63
Rot. Bonds3

About (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine

(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine (PubChem CID 134352147) has the molecular formula C20H28ClN2+ and a molecular weight of 331.91 g/mol. Its IUPAC name is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine.

Molecular Properties

Compound Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine
PubChem CID134352147
Molecular FormulaC20H28ClN2+
Molecular Weight331.91 g/mol
Exact Mass331.19
IUPAC Name(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine
SMILESCN1CCC/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)CCC2)=C1Cl
InChIInChI=1S/C20H28ClN2/c1-22-14-4-8-18(22)12-10-16-6-3-7-17(20(16)21)11-13-19-9-5-15-23(19)2/h10-13H,3-9,14-15H2,1-2H3/q+1
InChIKeyNOZANZHJTJYXGH-UHFFFAOYSA-N
XLogP4.63
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 54.63
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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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine?
The IUPAC name of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine (CID 134352147) is (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine.
What is the SMILES notation for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine?
The canonical SMILES for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine is CN1CCC/C1=C\C=C1/CCCC(/C=C/C2=[N+](C)CCC2)=C1Cl.
What is the InChIKey of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine?
The InChIKey is NOZANZHJTJYXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN2/c1-22-14-4-8-18(22)12-10-16-6-3-7-17(20(16)21)11-13-19-9-5-15-23(19)2/h10-13H,3-9,14-15H2,1-2H3/q+1.
What are the key properties of (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine?
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine has a molecular weight of 331.91 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1-methyl-3,4-dihydro-2H-pyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1-methylpyrrolidine is sourced from PubChem (CID 134352147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).