1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium

C17H27N2+ — CID 59873790

IUPAC1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
SMILESCN1C=CC(C)(C)C1CC=CC1=[N+](C)C=CC1(C)C
InChIInChI=1S/C17H27N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-8,10-13,15H,9H2,1-6H3/q+1
InChIKeyILTFLZIKEXRJPB-UHFFFAOYSA-N
MW259.42 g/mol
LogP3.42
Rot. Bonds3

About 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium

1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium (PubChem CID 59873790) has the molecular formula C17H27N2+ and a molecular weight of 259.42 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium.

Molecular Properties

Compound Name1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
PubChem CID59873790
Molecular FormulaC17H27N2+
Molecular Weight259.42 g/mol
Exact Mass259.22
IUPAC Name1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium
SMILESCN1C=CC(C)(C)C1CC=CC1=[N+](C)C=CC1(C)C
InChIInChI=1S/C17H27N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-8,10-13,15H,9H2,1-6H3/q+1
InChIKeyILTFLZIKEXRJPB-UHFFFAOYSA-N
XLogP3.42
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.42
LogP ≤ 53.42
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-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium
CID 20665825
1,3,3-Trimethyl-2-[3-(1,3,3-trimethylpyrrol-1-ium-2-yl)prop-2-enylidene]pyrrole
CID 54356798
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
1,3,3-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
[2-(4,4-Dimethylpentylidene)-5-methyl-1-propan-2-yl-1-propylpyrrol-1-ium-3-ylidene]-ethenyl-propylazanium
CID 123264729
(Z)-N-ethenyl-6,6-dimethylhept-2-en-4-imine
CID 134549794
2-tert-butyl-3H-pyrrole;5-tert-butyl-3H-pyrrole
CID 158012129
Ethane;methane;1,3,3-trimethyl-2-[5-(1,3,3-trimethylpyrrol-1-ium-2-yl)penta-2,4-dienylidene]pyrrole
CID 160488519
1,3,3-trimethyl-2-[(3Z)-3,4,5-trimethyl-7-(1,3,3-trimethyl-2H-pyrrol-2-yl)hepta-1,3,5-trienyl]pyrrol-1-ium
CID 160921642
1,3,3-trimethyl-2-[(4Z)-3,4,5-trimethyl-7-(1,3,3-trimethylpyrrol-1-ium-2-yl)hepta-2,4,6-trienylidene]pyrrole
CID 161130594

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium?
The IUPAC name of 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium (CID 59873790) is 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium.
What is the SMILES notation for 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium?
The canonical SMILES for 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium is CN1C=CC(C)(C)C1CC=CC1=[N+](C)C=CC1(C)C.
What is the InChIKey of 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium?
The InChIKey is ILTFLZIKEXRJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N2/c1-16(2)10-12-18(5)14(16)8-7-9-15-17(3,4)11-13-19(15)6/h7-8,10-13,15H,9H2,1-6H3/q+1.
What are the key properties of 1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium?
1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium has a molecular weight of 259.42 g/mol, XLogP of 3.42, 3 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-trimethyl-2H-pyrrol-2-yl)prop-1-enyl]pyrrol-1-ium is sourced from PubChem (CID 59873790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).