[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium

C18H27N2+ — CID 59890754

IUPAC[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
SMILESCC=C1CCC(=CC=C2N(C)C=CC2(C)C)C1=[N+](C)C
InChIInChI=1S/C18H27N2/c1-7-14-8-9-15(17(14)19(4)5)10-11-16-18(2,3)12-13-20(16)6/h7,10-13H,8-9H2,1-6H3/q+1
InChIKeyVGKQKWOQOGHAAN-UHFFFAOYSA-N
MW271.43 g/mol
LogP3.74
Rot. Bonds1

About [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium

[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium (PubChem CID 59890754) has the molecular formula C18H27N2+ and a molecular weight of 271.43 g/mol. Its IUPAC name is [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium.

Molecular Properties

Compound Name[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
PubChem CID59890754
Molecular FormulaC18H27N2+
Molecular Weight271.43 g/mol
Exact Mass271.22
IUPAC Name[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
SMILESCC=C1CCC(=CC=C2N(C)C=CC2(C)C)C1=[N+](C)C
InChIInChI=1S/C18H27N2/c1-7-14-8-9-15(17(14)19(4)5)10-11-16-18(2,3)12-13-20(16)6/h7,10-13H,8-9H2,1-6H3/q+1
InChIKeyVGKQKWOQOGHAAN-UHFFFAOYSA-N
XLogP3.74
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1,3,3-Trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
CID 54356798
1,3,3-Trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 59890758
1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 59890759
1-methyl-2-[2-methyl-3-(1-methyl-3H-pyrrol-1-ium-2-yl)prop-2-enylidene]-3H-pyrrole
CID 59893251
1,3,3-Trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59908601
1,3,3-Trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59946658
1-methyl-2-[2-(2,3,4-trimethylcyclopenta-1,3-dien-1-yl)ethenyl]-3H-pyrrol-1-ium
CID 59977920
N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
CID 130349690
2-Ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
CID 159399390
Ethane;methane;1,3,3-trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 160488519
1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 160921642
1,3,3-trimethyl-2-[(4Z)-3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 161130594

Frequently Asked Questions

What is the IUPAC name of [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
The IUPAC name of [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium (CID 59890754) is [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium.
What is the SMILES notation for [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
The canonical SMILES for [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium is CC=C1CCC(=CC=C2N(C)C=CC2(C)C)C1=[N+](C)C.
What is the InChIKey of [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
The InChIKey is VGKQKWOQOGHAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2/c1-7-14-8-9-15(17(14)19(4)5)10-11-16-18(2,3)12-13-20(16)6/h7,10-13H,8-9H2,1-6H3/q+1.
What are the key properties of [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium has a molecular weight of 271.43 g/mol, XLogP of 3.74, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium is sourced from PubChem (CID 59890754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).