1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole

C17H25N2+ — CID 54356798

IUPAC1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
SMILESCN1C=CC(C)(C)C1=CC=CC1=[N+](C)C=CC1(C)C
InChIInChI=1S/C17H25N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-13H,1-6H3/q+1
InChIKeyUJQUMSXGJWLJPX-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.55
Rot. Bonds2

About 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole

1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole (PubChem CID 54356798) has the molecular formula C17H25N2+ and a molecular weight of 257.40 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
PubChem CID54356798
Molecular FormulaC17H25N2+
Molecular Weight257.40 g/mol
Exact Mass257.20
IUPAC Name1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
SMILESCN1C=CC(C)(C)C1=CC=CC1=[N+](C)C=CC1(C)C
InChIInChI=1S/C17H25N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-13H,1-6H3/q+1
InChIKeyUJQUMSXGJWLJPX-UHFFFAOYSA-N
XLogP3.55
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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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
1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
CID 59873790
[2-Ethylidene-5-[2-(1,3,3-trimethylpyrrol-2-ylidene)ethylidene]cyclopentylidene]-dimethylazanium
CID 59890754
1,3,3-Trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 59890758
1,3,3-trimethyl-2-[3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 59890759
1-methyl-2-[2-methyl-3-(1-methyl-3H-pyrrol-1-ium-2-yl)prop-2-enylidene]-3H-pyrrole
CID 59893251
1-methyl-2-[(1-methyl-3H-pyrrol-1-ium-2-yl)methylidene]-3H-pyrrole
CID 59893301
1,3,3-Trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59908601
1,3,3-Trimethyl-2-[3-methyl-5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 59946658
(3Z)-N,N,2,6,6-pentamethyl-5-methyliminohepta-1,3-dien-3-amine
CID 88945024
1-Ethyl-2,3,3-trimethylazonin-1-ium
CID 123167231
(4Z)-N-ethenyl-2,2-dimethylhepta-4,6-dien-3-imine
CID 129035894

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole?
The IUPAC name of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole (CID 54356798) is 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole?
The canonical SMILES for 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole is CN1C=CC(C)(C)C1=CC=CC1=[N+](C)C=CC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole?
The InChIKey is UJQUMSXGJWLJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-13H,1-6H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole?
1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole has a molecular weight of 257.40 g/mol, XLogP of 3.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole is sourced from PubChem (CID 54356798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).