1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium

C20H33N2+ — CID 10068396

IUPAC1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESC=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1
InChIInChI=1S/C20H33N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h3,11,13,17-18,20H,1,4-10,12,14-16H2,2H3/q+1/t20-/m0/s1
InChIKeyBGANPLIPWUHOGW-FQEVSTJZSA-N
MW301.50 g/mol
LogP4.66
Rot. Bonds10

About 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium

1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium (PubChem CID 10068396) has the molecular formula C20H33N2+ and a molecular weight of 301.50 g/mol. Its IUPAC name is 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
PubChem CID10068396
Molecular FormulaC20H33N2+
Molecular Weight301.50 g/mol
Exact Mass301.26
IUPAC Name1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
SMILESC=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1
InChIInChI=1S/C20H33N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h3,11,13,17-18,20H,1,4-10,12,14-16H2,2H3/q+1/t20-/m0/s1
InChIKeyBGANPLIPWUHOGW-FQEVSTJZSA-N
XLogP4.66
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The IUPAC name of 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium (CID 10068396) is 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The canonical SMILES for 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium is C=CCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.
What is the InChIKey of 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
The InChIKey is BGANPLIPWUHOGW-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H33N2/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2/h3,11,13,17-18,20H,1,4-10,12,14-16H2,2H3/q+1/t20-/m0/s1.
What are the key properties of 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium?
1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium has a molecular weight of 301.50 g/mol, XLogP of 4.66, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium is sourced from PubChem (CID 10068396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).