ethane;(2E)-1-methyl-2-[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

C23H37N2+ — CID 54474464

About ethane;(2E)-1-methyl-2-[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

ethane;(2E)-1-methyl-2-[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 54474464) has the molecular formula C23H37N2+ and a molecular weight of 341.56 g/mol. Its IUPAC name is ethane;(2E)-1-methyl-2-[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: ethane;(2E)-1-methyl-2-[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: 54474464
• Molecular Formula: C23H37N2+
• Molecular Weight: 341.56 g/mol
• Exact Mass: 341.30
• IUPAC Name: ethane;(2E)-1-methyl-2-[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
• SMILES: CC.CC1=C(/C=C/C2=[N+](C)CCC2)CCCC1=C/C=C1\CCCN1C
• InChI: InChI=1S/C21H31N2.C2H6/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;1-2/h11-14H,4-10,15-16H2,1-3H3;1-2H3/q+1
• InChIKey: XKOKLKZKBQDJDC-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	341.56
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-1-methyl-2-[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 ethane;(2E)-1-methyl-2-[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 54474464) is ethane;(2E)-1-methyl-2-[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 ethane;(2E)-1-methyl-2-[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 ethane;(2E)-1-methyl-2-[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 CC.CC1=C(/C=C/C2=[N+](C)CCC2)CCCC1=C/C=C1\CCCN1C.

What is the InChIKey of ethane;(2E)-1-methyl-2-[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 XKOKLKZKBQDJDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N2.C2H6/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;1-2/h11-14H,4-10,15-16H2,1-3H3;1-2H3/q+1;.

What are the key properties of ethane;(2E)-1-methyl-2-[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?

ethane;(2E)-1-methyl-2-[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 341.56 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(2E)-1-methyl-2-[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 54474464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).