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

C16H22N2Y — CID 59982804

IUPAC1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium
SMILESC[N+]1=C(/C=C/C=[C-]/C=C/C=C2\CCCN2)CCC1.[Y]
InChIInChI=1S/C16H21N2.Y/c1-18-14-8-12-16(18)11-6-4-2-3-5-9-15-10-7-13-17-15;/h3-6,9,11H,7-8,10,12-14H2,1H3;/q-1;/p+1
InChIKeyNYJURMLIDAGDPY-UHFFFAOYSA-O
MW331.27 g/mol
LogP2.60
Rot. Bonds4

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

1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium (PubChem CID 59982804) has the molecular formula C16H22N2Y and a molecular weight of 331.27 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;yttrium.

Molecular Properties

Compound Name1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium
PubChem CID59982804
Molecular FormulaC16H22N2Y
Molecular Weight331.27 g/mol
Exact Mass331.08
IUPAC Name1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium
SMILESC[N+]1=C(/C=C/C=[C-]/C=C/C=C2\CCCN2)CCC1.[Y]
InChIInChI=1S/C16H21N2.Y/c1-18-14-8-12-16(18)11-6-4-2-3-5-9-15-10-7-13-17-15;/h3-6,9,11H,7-8,10,12-14H2,1H3;/q-1;/p+1
InChIKeyNYJURMLIDAGDPY-UHFFFAOYSA-O
XLogP2.60
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.27
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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;yttrium?
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;yttrium (CID 59982804) is 1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium.
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;yttrium?
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;yttrium is C[N+]1=C(/C=C/C=[C-]/C=C/C=C2\CCCN2)CCC1.[Y].
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;yttrium?
The InChIKey is NYJURMLIDAGDPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H21N2.Y/c1-18-14-8-12-16(18)11-6-4-2-3-5-9-15-10-7-13-17-15;/h3-6,9,11H,7-8,10,12-14H2,1H3;/q-1;/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;yttrium?
1-methyl-5-[(1E,5E,7E)-7-pyrrolidin-2-ylidenehepta-1,3,5-trienyl]-3,4-dihydro-2H-pyrrol-1-ium;yttrium has a molecular weight of 331.27 g/mol, XLogP of 2.60, 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;yttrium is sourced from PubChem (CID 59982804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).