ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium

C34H57N2+ — CID 153384927

IUPACethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium
SMILESC=C/C=C1\C(=C)N(C)/C(=C\C=C(C)\C=C\C2=[N+](C)C(C)=C(/C=C\C)C2(C)C)C1(C)C.CC.CC.CC
InChIInChI=1S/C28H39N2.3C2H6/c1-12-14-23-21(4)29(10)25(27(23,6)7)18-16-20(3)17-19-26-28(8,9)24(15-13-2)22(5)30(26)11;3*1-2/h12-19H,1,4H2,2-3,5-11H3;3*1-2H3/q+1;;;/b15-13-,23-14+;;;
InChIKeyRZXNCOIEHQCIJW-WOLLBUCXSA-N
MW493.84 g/mol
LogP10.02
Rot. Bonds5

About ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium

ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium (PubChem CID 153384927) has the molecular formula C34H57N2+ and a molecular weight of 493.84 g/mol. Its IUPAC name is ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium.

Molecular Properties

Compound Nameethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium
PubChem CID153384927
Molecular FormulaC34H57N2+
Molecular Weight493.84 g/mol
Exact Mass493.45
IUPAC Nameethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium
SMILESC=C/C=C1\C(=C)N(C)/C(=C\C=C(C)\C=C\C2=[N+](C)C(C)=C(/C=C\C)C2(C)C)C1(C)C.CC.CC.CC
InChIInChI=1S/C28H39N2.3C2H6/c1-12-14-23-21(4)29(10)25(27(23,6)7)18-16-20(3)17-19-26-28(8,9)24(15-13-2)22(5)30(26)11;3*1-2/h12-19H,1,4H2,2-3,5-11H3;3*1-2H3/q+1;;;/b15-13-,23-14+;;;
InChIKeyRZXNCOIEHQCIJW-WOLLBUCXSA-N
XLogP10.02
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.84
LogP ≤ 510.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium with MolForge

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Related Compounds

1,3,3-Trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
CID 59032513
(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
(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole;ethane
CID 143492897
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,4-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340187
(5E)-1-[3-(cyclooctatetraenyl)propyl]-5-ethylidene-2,3,3-trimethyl-4-methylidenepyrrol-1-ium;methane
CID 145614242
Methane;molecular iodine;1,3,3-trimethyl-2-[3-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)prop-2-enylidene]pyrrolidine
CID 157475605
(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-pyrrolidin-1-ylnona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine
CID 170021379
(3E,6Z)-8-cyclobutylidene-5-N,2,3-trimethyl-6-N-[(5Z,7E)-3-methyl-7-[(3S)-3-(2-methylpropyl)pyrrolidin-1-yl]nona-5,7-dien-4-ylidene]nona-1,3,6-triene-5,6-diimine
CID 170021606
(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 171840864
chloromethane;(2E)-1,3,3-trimethyl-2-[(2E)-2-[3-[(E)-2-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]pyrrolidine
CID 171840872
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-(1,4,4-trimethyl-2,3-dihydropyrrol-1-ium-5-yl)hepta-2,4,6-trienylidene]pyrrolidine
CID 171840878
(2E)-2-[(2E)-2-[3-[(E)-2-[4,5-bis(ethenyl)-1,3,3-trimethylpyrrol-1-ium-2-yl]ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,3,3-trimethyl-5,6-dihydroindole
CID 143492898

Frequently Asked Questions

What is the IUPAC name of ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
The IUPAC name of ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium (CID 153384927) is ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium.
What is the SMILES notation for ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
The canonical SMILES for ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium is C=C/C=C1\C(=C)N(C)/C(=C\C=C(C)\C=C\C2=[N+](C)C(C)=C(/C=C\C)C2(C)C)C1(C)C.CC.CC.CC.
What is the InChIKey of ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
The InChIKey is RZXNCOIEHQCIJW-WOLLBUCXSA-N. The full InChI is InChI=1S/C28H39N2.3C2H6/c1-12-14-23-21(4)29(10)25(27(23,6)7)18-16-20(3)17-19-26-28(8,9)24(15-13-2)22(5)30(26)11;3*1-2/h12-19H,1,4H2,2-3,5-11H3;3*1-2H3/q+1;;;/b15-13-,23-14+;;;.
What are the key properties of ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium?
ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium has a molecular weight of 493.84 g/mol, XLogP of 10.02, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,3,5-tetramethyl-2-[(1E,3E,5Z)-3-methyl-5-[(4Z)-1,3,3-trimethyl-5-methylidene-4-prop-2-enylidenepyrrolidin-2-ylidene]penta-1,3-dienyl]-4-[(Z)-prop-1-enyl]pyrrol-1-ium is sourced from PubChem (CID 153384927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).