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

C27H42N3+ — CID 159399390

IUPAC2-ethylidene-1,3,3-trimethylpyrrole;[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.CC=C1N(C)C=CC1(C)C
InChIInChI=1S/C18H27N2.C9H15N/c1-7-14-8-9-15(17(14)19(4)5)10-11-16-18(2,3)12-13-20(16)6;1-5-8-9(2,3)6-7-10(8)4/h7,10-13H,8-9H2,1-6H3;5-7H,1-4H3/q+1;
InChIKeyLNDKKKJKPWKXPK-UHFFFAOYSA-N
MW408.65 g/mol
LogP6.11
Rot. Bonds1

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

2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium (PubChem CID 159399390) has the molecular formula C27H42N3+ and a molecular weight of 408.65 g/mol. Its IUPAC name is 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium.

Molecular Properties

Compound Name2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
PubChem CID159399390
Molecular FormulaC27H42N3+
Molecular Weight408.65 g/mol
Exact Mass408.34
IUPAC Name2-ethylidene-1,3,3-trimethylpyrrole;[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.CC=C1N(C)C=CC1(C)C
InChIInChI=1S/C18H27N2.C9H15N/c1-7-14-8-9-15(17(14)19(4)5)10-11-16-18(2,3)12-13-20(16)6;1-5-8-9(2,3)6-7-10(8)4/h7,10-13H,8-9H2,1-6H3;5-7H,1-4H3/q+1;
InChIKeyLNDKKKJKPWKXPK-UHFFFAOYSA-N
XLogP6.11
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.65
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
[2-Ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
CID 59890754
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
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
10,14,15,19-Tetraethyl-4,9,20-trimethyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,5,7,9,11(23),12,14,16(22),17,19-undecaene
CID 25150081
(E,4Z)-3-[N-[(E)-but-1-enyl]-C-methylcarbonimidoyl]-4-ethylidene-N,N-dipropylhept-2-en-2-amine
CID 168185088

Frequently Asked Questions

What is the IUPAC name of 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
The IUPAC name of 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium (CID 159399390) is 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium.
What is the SMILES notation for 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
The canonical SMILES for 2-ethylidene-1,3,3-trimethylpyrrole;[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.CC=C1N(C)C=CC1(C)C.
What is the InChIKey of 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
The InChIKey is LNDKKKJKPWKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N2.C9H15N/c1-7-14-8-9-15(17(14)19(4)5)10-11-16-18(2,3)12-13-20(16)6;1-5-8-9(2,3)6-7-10(8)4/h7,10-13H,8-9H2,1-6H3;5-7H,1-4H3/q+1;.
What are the key properties of 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium?
2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium has a molecular weight of 408.65 g/mol, XLogP of 6.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylidene-1,3,3-trimethylpyrrole;[2-ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium is sourced from PubChem (CID 159399390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).