1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium

C16H23N2+ — CID 59982805

IUPAC1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium
SMILESC[N+]1=C(/C=C/C=C/C=C/C=C2\CCCN2)CCC1
InChIInChI=1S/C16H22N2/c1-18-14-8-12-16(18)11-6-4-2-3-5-9-15-10-7-13-17-15/h2-6,9,11H,7-8,10,12-14H2,1H3/p+1
InChIKeyWOVUHEYXICOPHJ-UHFFFAOYSA-O
MW243.37 g/mol
LogP2.80
Rot. Bonds4

About 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium

1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium (PubChem CID 59982805) has the molecular formula C16H23N2+ and a molecular weight of 243.37 g/mol. Its IUPAC name is 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium
PubChem CID59982805
Molecular FormulaC16H23N2+
Molecular Weight243.37 g/mol
Exact Mass243.19
IUPAC Name1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium
SMILESC[N+]1=C(/C=C/C=C/C=C/C=C2\CCCN2)CCC1
InChIInChI=1S/C16H22N2/c1-18-14-8-12-16(18)11-6-4-2-3-5-9-15-10-7-13-17-15/h2-6,9,11H,7-8,10,12-14H2,1H3/p+1
InChIKeyWOVUHEYXICOPHJ-UHFFFAOYSA-O
XLogP2.80
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium?
The IUPAC name of 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium (CID 59982805) is 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium.
What is the SMILES notation for 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium?
The canonical SMILES for 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium is C[N+]1=C(/C=C/C=C/C=C/C=C2\CCCN2)CCC1.
What is the InChIKey of 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium?
The InChIKey is WOVUHEYXICOPHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H22N2/c1-18-14-8-12-16(18)11-6-4-2-3-5-9-15-10-7-13-17-15/h2-6,9,11H,7-8,10,12-14H2,1H3/p+1.
What are the key properties of 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium?
1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium has a molecular weight of 243.37 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium is sourced from PubChem (CID 59982805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).