1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium

C14H21N2+ — CID 20665825

IUPAC1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium
SMILESCN1C=CCC1CC/C=C/C1=[N+](C)C=CC1
InChIInChI=1S/C14H21N2/c1-15-11-5-9-13(15)7-3-4-8-14-10-6-12-16(14)2/h3,5-7,11-12,14H,4,8-10H2,1-2H3/q+1/b7-3+
InChIKeySCEXTBARBSKLGB-XVNBXDOJSA-N
MW217.34 g/mol
LogP2.54
Rot. Bonds4

About 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium

1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium (PubChem CID 20665825) has the molecular formula C14H21N2+ and a molecular weight of 217.34 g/mol. Its IUPAC name is 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium
PubChem CID20665825
Molecular FormulaC14H21N2+
Molecular Weight217.34 g/mol
Exact Mass217.17
IUPAC Name1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium
SMILESCN1C=CCC1CC/C=C/C1=[N+](C)C=CC1
InChIInChI=1S/C14H21N2/c1-15-11-5-9-13(15)7-3-4-8-14-10-6-12-16(14)2/h3,5-7,11-12,14H,4,8-10H2,1-2H3/q+1/b7-3+
InChIKeySCEXTBARBSKLGB-XVNBXDOJSA-N
XLogP2.54
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.34
LogP ≤ 52.54
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium?
The IUPAC name of 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium (CID 20665825) is 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium.
What is the SMILES notation for 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium?
The canonical SMILES for 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium is CN1C=CCC1CC/C=C/C1=[N+](C)C=CC1.
What is the InChIKey of 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium?
The InChIKey is SCEXTBARBSKLGB-XVNBXDOJSA-N. The full InChI is InChI=1S/C14H21N2/c1-15-11-5-9-13(15)7-3-4-8-14-10-6-12-16(14)2/h3,5-7,11-12,14H,4,8-10H2,1-2H3/q+1/b7-3+.
What are the key properties of 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium?
1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium has a molecular weight of 217.34 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(E)-4-(1-methyl-2,3-dihydropyrrol-2-yl)but-1-enyl]-3H-pyrrol-1-ium is sourced from PubChem (CID 20665825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).