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

C19H26N+ — CID 162362885

IUPAC(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
InChIInChI=1S/C19H26N/c1-6-10-11-12-15-20-18(9-4)17(13-7-2)16(5)19(20)14-8-3/h6-7,9-16H,4,8H2,1-3,5H3/q+1/b10-6-,12-11-,13-7-,19-14+,20-15-
InChIKeyLSHINYOOANSOMM-AKFMHTRNSA-N
MW268.42 g/mol
LogP5.16
Rot. Bonds5

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

(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 162362885) has the molecular formula C19H26N+ and a molecular weight of 268.42 g/mol. Its IUPAC name is (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 Name(2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium
PubChem CID162362885
Molecular FormulaC19H26N+
Molecular Weight268.42 g/mol
Exact Mass268.21
IUPAC Name(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
InChIInChI=1S/C19H26N/c1-6-10-11-12-15-20-18(9-4)17(13-7-2)16(5)19(20)14-8-3/h6-7,9-16H,4,8H2,1-3,5H3/q+1/b10-6-,12-11-,13-7-,19-14+,20-15-
InChIKeyLSHINYOOANSOMM-AKFMHTRNSA-N
XLogP5.16
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500268.42
LogP ≤ 55.16
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

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
5-(3-methylbut-1-en-2-yl)-3H-pyrrole
CID 59657423
(2E)-2-[(3Z)-hexa-3,5-dien-2-ylidene]-3,4-dimethyl-3H-pyridine
CID 117904067
(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
(4-Ethyl-5-methylocta-2,4,6-trien-3-yl)-methyl-propylideneazanium
CID 123849884
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
3-ethenyl-2,2-diethyl-1-ethylidene-5-methyl-6-methylidene-4-prop-1-enyl-3H-pyridin-1-ium
CID 123978373
3,4-Dimethylhepta-1,3,5-trien-2-yl-methyl-prop-2-enylideneazanium
CID 124013030
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

Frequently Asked Questions

What is the IUPAC name of (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 (2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium (CID 162362885) is (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 (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 (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.
What is the InChIKey of (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 LSHINYOOANSOMM-AKFMHTRNSA-N. The full InChI is InChI=1S/C19H26N/c1-6-10-11-12-15-20-18(9-4)17(13-7-2)16(5)19(20)14-8-3/h6-7,9-16H,4,8H2,1-3,5H3/q+1/b10-6-,12-11-,13-7-,19-14+,20-15-.
What are the key properties of (2E)-5-ethenyl-1-[(2Z,4Z)-hexa-2,4-dienylidene]-3-methyl-4-[(Z)-prop-1-enyl]-2-propylidene-3H-pyrrol-1-ium?
(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 268.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (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 162362885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).