methane;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

C28H58N3+ — CID 159928779

IUPACmethane;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
SMILESC.C.C.C.C.C.C.C.CN1C=CC(=CC=C2CC(=CC=CC3=CC=[N+](C)C3)N(C)C2)C1
InChIInChI=1S/C20H26N3.8CH4/c1-21-11-9-17(14-21)5-4-6-20-13-19(16-23(20)3)8-7-18-10-12-22(2)15-18;;;;;;;;/h4-12H,13-16H2,1-3H3;8*1H4/q+1;;;;;;;;
InChIKeyNZJDDCHPJGVDAS-UHFFFAOYSA-N
MW436.79 g/mol
LogP7.82
Rot. Bonds3

About methane;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

methane;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 (PubChem CID 159928779) has the molecular formula C28H58N3+ and a molecular weight of 436.79 g/mol. Its IUPAC name is methane;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.

Molecular Properties

Compound Namemethane;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
PubChem CID159928779
Molecular FormulaC28H58N3+
Molecular Weight436.79 g/mol
Exact Mass436.46
IUPAC Namemethane;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
SMILESC.C.C.C.C.C.C.C.CN1C=CC(=CC=C2CC(=CC=CC3=CC=[N+](C)C3)N(C)C2)C1
InChIInChI=1S/C20H26N3.8CH4/c1-21-11-9-17(14-21)5-4-6-20-13-19(16-23(20)3)8-7-18-10-12-22(2)15-18;;;;;;;;/h4-12H,13-16H2,1-3H3;8*1H4/q+1;;;;;;;;
InChIKeyNZJDDCHPJGVDAS-UHFFFAOYSA-N
XLogP7.82
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.79
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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
1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
CID 59872882
N-methyl-2-(2-methyl-1-propan-2-yl-2H-pyrrol-3-ylidene)ethanimine
CID 91253432
(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
N-ethenyl-3,4-dimethyl-1-[(2E)-4-methyl-2-[(Z)-2-methylbut-2-enylidene]-3-methylidenepyrrol-1-yl]pent-3-en-2-imine
CID 130349690
(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-[(E)-[5-(ethenyliminomethyl)-1,4-dimethyl-3-methylidenepyrrol-2-ylidene]methyl]ethanimine
CID 142955183
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,4-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340187
(2E,4Z)-3-[(2E,3Z)-2,3-di(ethylidene)-4,5-dimethylpyrrolidin-1-yl]-N-methylhexa-2,4-dien-1-imine;ethane
CID 144340195
methane;1-methyl-3-[2-[5-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]pyrrolidin-3-ylidene]ethylidene]-2H-pyrrole
CID 158940519
methane;1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
CID 159617435
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

Frequently Asked Questions

What is the IUPAC name of methane;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?
The IUPAC name of methane;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 159928779) is methane;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.
What is the SMILES notation for methane;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?
The canonical SMILES for methane;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 is C.C.C.C.C.C.C.C.CN1C=CC(=CC=C2CC(=CC=CC3=CC=[N+](C)C3)N(C)C2)C1.
What is the InChIKey of methane;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?
The InChIKey is NZJDDCHPJGVDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N3.8CH4/c1-21-11-9-17(14-21)5-4-6-20-13-19(16-23(20)3)8-7-18-10-12-22(2)15-18;;;;;;;;/h4-12H,13-16H2,1-3H3;8*1H4/q+1;;;;;;;;.
What are the key properties of methane;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?
methane;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 has a molecular weight of 436.79 g/mol, XLogP of 7.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methane;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 is sourced from PubChem (CID 159928779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).