1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine

C11H16N3+ — CID 123784576

IUPAC1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine
SMILESC=C(N)N=CC(=CC)C1=CC=[N+](C)C1
InChIInChI=1S/C11H16N3/c1-4-10(7-13-9(2)12)11-5-6-14(3)8-11/h4-7H,2,8,12H2,1,3H3/q+1
InChIKeyUDVPKSRCJUUNSX-UHFFFAOYSA-N
MW190.27 g/mol
LogP1.09
Rot. Bonds3

About 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine

1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine (PubChem CID 123784576) has the molecular formula C11H16N3+ and a molecular weight of 190.27 g/mol. Its IUPAC name is 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine.

Molecular Properties

Compound Name1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine
PubChem CID123784576
Molecular FormulaC11H16N3+
Molecular Weight190.27 g/mol
Exact Mass190.13
IUPAC Name1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine
SMILESC=C(N)N=CC(=CC)C1=CC=[N+](C)C1
InChIInChI=1S/C11H16N3/c1-4-10(7-13-9(2)12)11-5-6-14(3)8-11/h4-7H,2,8,12H2,1,3H3/q+1
InChIKeyUDVPKSRCJUUNSX-UHFFFAOYSA-N
XLogP1.09
TPSA41.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.27
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-[3-(1-methyl-2H-pyrrol-1-ium-3-yl)prop-2-enylidene]-2H-pyrrole
CID 59874184
1-(5-methanimidoylcyclopenta-1,4-dien-1-yl)-N,N-dimethylmethanamine
CID 90179713
[4-(1-Aminoethenyliminomethyl)-3-methylpenta-2,4-dienylidene]-dimethylazanium
CID 123599154
ethane;2-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-methyl-2H-pyrimidine
CID 144410975
(2Z,5Z,7Z)-1-imino-N,N-dimethyl-4-methylidenedeca-2,5,7-trien-3-amine
CID 146522400
(Z,2Z)-2-ethylidene-5-imino-N-methyl-N-[(Z)-prop-1-enyl]pent-3-en-1-amine
CID 146558471
3-[4-(1,2-dihydropyrrol-3-ylidene)pent-2-en-2-yl]-2H-pyrrole
CID 60105185
2-[(3E,5Z)-hepta-3,5-dien-3-yl]-1-methyl-2H-pyrimidine
CID 144410976

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine?
The IUPAC name of 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine (CID 123784576) is 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine.
What is the SMILES notation for 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine?
The canonical SMILES for 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine is C=C(N)N=CC(=CC)C1=CC=[N+](C)C1.
What is the InChIKey of 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine?
The InChIKey is UDVPKSRCJUUNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N3/c1-4-10(7-13-9(2)12)11-5-6-14(3)8-11/h4-7H,2,8,12H2,1,3H3/q+1.
What are the key properties of 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine?
1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine has a molecular weight of 190.27 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-methyl-2H-pyrrol-1-ium-3-yl)but-2-enylideneamino]ethenamine is sourced from PubChem (CID 123784576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).