ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole

C17H29N2+ — CID 91292357

IUPACethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
SMILESCC.CC.CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C13H17N2.2C2H6/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13;2*1-2/h3-9H,10-11H2,1-2H3;2*1-2H3/q+1;;
InChIKeyBJEMUWLCWRMFDL-UHFFFAOYSA-N
MW261.43 g/mol
LogP3.63
Rot. Bonds2

About ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole

ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole (PubChem CID 91292357) has the molecular formula C17H29N2+ and a molecular weight of 261.43 g/mol. Its IUPAC name is ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole.

Molecular Properties

Compound Nameethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
PubChem CID91292357
Molecular FormulaC17H29N2+
Molecular Weight261.43 g/mol
Exact Mass261.23
IUPAC Nameethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
SMILESCC.CC.CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1
InChIInChI=1S/C13H17N2.2C2H6/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13;2*1-2/h3-9H,10-11H2,1-2H3;2*1-2H3/q+1;;
InChIKeyBJEMUWLCWRMFDL-UHFFFAOYSA-N
XLogP3.63
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 53.63
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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Related Compounds

[(2E,4E)-5-(dimethylamino)-3-methyl-2,4-pentadienylidene]bis(methyl)azanium
CID 2046519
[5-(Dimethylamino)-3-[2-(dimethylamino)ethenyl]penta-2,4-dienylidene]-dimethylazanium
CID 498425
[(4E)-5-(dimethylamino)-3-[(E)-2-(dimethylamino)vinyl]penta-2,4-dienylidene]-dimethyl-ammonium
CID 5935493
1-methyl-3-[(1-methyl-2H-pyrrol-1-ium-3-yl)methylidene]-2H-pyrrole
CID 54207140
[(2Z,4Z)-3,4-bis[(E)-2-(dimethylamino)ethenyl]-6-dimethylazaniumylidenehexa-2,4-dienylidene]-dimethylazanium
CID 57679311
1-methyl-2-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-4-[2-(1-methyl-2H-pyrrol-3-ylidene)ethylidene]pyrrolidine
CID 59085247
3-(2H-pyrrol-1-id-3-ylidenemethyl)-2H-pyrrole;scandium
CID 59096490
3-(4-methanidylpent-3-en-2-ylidene)-2H-pyrrol-1-ide;2H-pyrrole;nonakis(scandium)
CID 59096492
2-Selena-3-aza-1-azoniatricyclo[6.2.1.13,6]dodeca-1(10),4,6,8-tetraene
CID 59096505
[(2E,4Z,6E,8E)-9-(dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 59109574
1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
CID 59874184
[9-(Dimethylamino)-5-[2-(dimethylamino)prop-1-enyl]nona-2,4,6,8-tetraenylidene]-dimethylazanium
CID 72519405

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The IUPAC name of ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole (CID 91292357) is ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole.
What is the SMILES notation for ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The canonical SMILES for ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole is CC.CC.CN1C=CC(=CC=CC2=CC=[N+](C)C2)C1.
What is the InChIKey of ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
The InChIKey is BJEMUWLCWRMFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N2.2C2H6/c1-14-8-6-12(10-14)4-3-5-13-7-9-15(2)11-13;2*1-2/h3-9H,10-11H2,1-2H3;2*1-2H3/q+1;;.
What are the key properties of ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole?
ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole has a molecular weight of 261.43 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole is sourced from PubChem (CID 91292357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).