ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium

C21H32N+ — CID 162362884

IUPACethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium
SMILESC=CC1=C(/C=C\C)C(C)C(=C\CC)/[N+]1=C\C=C/C=C\C.CC
InChIInChI=1S/C19H26N.C2H6/c1-6-10-11-12-15-20-18(9-4)17(13-7-2)16(5)19(20)14-8-3;1-2/h6-7,9-16H,4,8H2,1-3,5H3;1-2H3/q+1;/b10-6-,12-11-,13-7-,19-14+,20-15-;
InChIKeyJHHJYPCURHBJTE-JBZINAOHSA-N
MW298.49 g/mol
LogP6.19
Rot. Bonds5

About ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium

ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium (PubChem CID 162362884) has the molecular formula C21H32N+ and a molecular weight of 298.49 g/mol. Its IUPAC name is ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium.

Molecular Properties

Compound Nameethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium
PubChem CID162362884
Molecular FormulaC21H32N+
Molecular Weight298.49 g/mol
Exact Mass298.25
IUPAC Nameethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium
SMILESC=CC1=C(/C=C\C)C(C)C(=C\CC)/[N+]1=C\C=C/C=C\C.CC
InChIInChI=1S/C19H26N.C2H6/c1-6-10-11-12-15-20-18(9-4)17(13-7-2)16(5)19(20)14-8-3;1-2/h6-7,9-16H,4,8H2,1-3,5H3;1-2H3/q+1;/b10-6-,12-11-,13-7-,19-14+,20-15-;
InChIKeyJHHJYPCURHBJTE-JBZINAOHSA-N
XLogP6.19
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.49
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-N-[(4Z)-3,6-dimethylidene-7-[(1E)-1-[1-(4-methylpent-1-en-2-yl)pyrrolidin-2-ylidene]ethyl]iminoocta-1,4-dien-2-yl]-6-N,3-dimethyl-2-methylidenehept-3-ene-1,6-diimine
CID 123563522
2,2-Diethyl-5-methyl-3,6-dimethylidene-4-prop-1-enyl-1-prop-2-enylidenepyridin-1-ium
CID 123792117
N-[1-(4-methylcyclohexa-1,5-dien-1-yl)buta-1,3-dienyl]prop-2-en-1-imine
CID 123868508
3-Ethylidene-2-(3-methylbutylidene)pyridine
CID 123879305
4-[(1Z,3Z)-1-[[(Z)-but-2-enylidene]amino]penta-1,3-dien-2-yl]-N-[(E)-hex-3-en-3-yl]-N-[(E)-pent-1-enyl]cyclohexa-1,5-dien-1-amine
CID 124112768
N-[(3Z)-5-methylhepta-1,3-dien-4-yl]prop-2-en-1-imine
CID 130246564
(1E,3E)-8-[(2E)-1-ethyl-3-methylidene-2-prop-2-enylidenepyridin-1-ium-4-yl]-N,N-dimethylocta-1,3,5,7-tetraen-1-amine
CID 136621642
N-[(3E)-3-prop-2-enylidenehepta-1,5-dien-2-yl]prop-2-en-1-imine
CID 142598793
4,4-dimethyl-2-[(2Z,4Z)-6,6,8-trimethylcycloocta-2,4,7-trien-1-yl]azepine;ethane
CID 142607258
(Z)-N-[(4Z)-4-methyl-3-methylidenehepta-1,4,6-trien-2-yl]but-2-en-1-imine
CID 143767783
ethane;2-methylbutane;N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
CID 144125439
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,4-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340187

Frequently Asked Questions

What is the IUPAC name of ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium?
The IUPAC name of ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium (CID 162362884) is ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium.
What is the SMILES notation for ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium?
The canonical SMILES for ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium is C=CC1=C(/C=C\C)C(C)C(=C\CC)/[N+]1=C\C=C/C=C\C.CC.
What is the InChIKey of ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium?
The InChIKey is JHHJYPCURHBJTE-JBZINAOHSA-N. The full InChI is InChI=1S/C19H26N.C2H6/c1-6-10-11-12-15-20-18(9-4)17(13-7-2)16(5)19(20)14-8-3;1-2/h6-7,9-16H,4,8H2,1-3,5H3;1-2H3/q+1;/b10-6-,12-11-,13-7-,19-14+,20-15-;.
What are the key properties of ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium?
ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium has a molecular weight of 298.49 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium is sourced from PubChem (CID 162362884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).