(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

C21H31N2+ — CID 59933547

IUPAC(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
SMILESCC1=C(/C=C/C2=[N+](C)CCC2)CCC/C1=C\C=C1/CCCN1C
InChIInChI=1S/C21H31N2/c1-17-18(11-13-20-9-5-15-22(20)2)7-4-8-19(17)12-14-21-10-6-16-23(21)3/h11-14H,4-10,15-16H2,1-3H3/q+1
InChIKeyJCCAORRQPZGTTI-UHFFFAOYSA-N
MW311.49 g/mol
LogP4.46
Rot. Bonds3

About (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

(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 (PubChem CID 59933547) has the molecular formula C21H31N2+ and a molecular weight of 311.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID59933547
Molecular FormulaC21H31N2+
Molecular Weight311.49 g/mol
Exact Mass311.25
IUPAC Name(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
SMILESCC1=C(/C=C/C2=[N+](C)CCC2)CCC/C1=C\C=C1/CCCN1C
InChIInChI=1S/C21H31N2/c1-17-18(11-13-20-9-5-15-22(20)2)7-4-8-19(17)12-14-21-10-6-16-23(21)3/h11-14H,4-10,15-16H2,1-3H3/q+1
InChIKeyJCCAORRQPZGTTI-UHFFFAOYSA-N
XLogP4.46
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.49
LogP ≤ 54.46
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)-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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1=C(/C=C/C2=[N+](C)CCC2)CCC/C1=C\C=C1/CCCN1C.
What is the InChIKey of (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?
The InChIKey is JCCAORRQPZGTTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2/c1-17-18(11-13-20-9-5-15-22(20)2)7-4-8-19(17)12-14-21-10-6-16-23(21)3/h11-14H,4-10,15-16H2,1-3H3/q+1.
What are the key properties of (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?
(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 has a molecular weight of 311.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 59933547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).