3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide

C27H42BrN3 — CID 24779950

IUPAC3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
SMILESCN1CCCC1c1ccc[n+](CCCCCCCCCCCCc2cccnc2)c1.[Br-]
InChIInChI=1S/C27H42N3.BrH/c1-29-20-14-18-27(29)26-17-13-22-30(24-26)21-11-9-7-5-3-2-4-6-8-10-15-25-16-12-19-28-23-25;/h12-13,16-17,19,22-24,27H,2-11,14-15,18,20-21H2,1H3;1H/q+1;/p-1
InChIKeyYQFBRAQRDNPGMW-UHFFFAOYSA-M
MW488.56 g/mol
LogP3.28
Rot. Bonds14

About 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide

3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide (PubChem CID 24779950) has the molecular formula C27H42BrN3 and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide.

Molecular Properties

Compound Name3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
PubChem CID24779950
Molecular FormulaC27H42BrN3
Molecular Weight488.56 g/mol
Exact Mass487.26
IUPAC Name3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide
SMILESCN1CCCC1c1ccc[n+](CCCCCCCCCCCCc2cccnc2)c1.[Br-]
InChIInChI=1S/C27H42N3.BrH/c1-29-20-14-18-27(29)26-17-13-22-30(24-26)21-11-9-7-5-3-2-4-6-8-10-15-25-16-12-19-28-23-25;/h12-13,16-17,19,22-24,27H,2-11,14-15,18,20-21H2,1H3;1H/q+1;/p-1
InChIKeyYQFBRAQRDNPGMW-UHFFFAOYSA-M
XLogP3.28
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.56
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[5-[3,5-bis[5-[3-(1-methylpyrrolidin-2-yl)pyridin-1-ium-1-yl]pentyl]phenyl]pentyl]-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium bromide
CID 24754922
3-[(2S)-1-methylpyrrolidin-2-yl]-1-undecylpyridin-1-ium
CID 10003563
1-dodecyl-3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 162706947
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10025699
1-heptyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
CID 10045781
1-dec-9-enyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium
CID 10068396
2-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]ethanamine chloride
CID 68744713
3-[3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]propane-1-sulfonate
CID 10934973
1-ethyl-3-(1-methylpyrrolidin-2-yl)pyridin-1-ium iodide
CID 11551455
3-[(2R)-1-methylpyrrolidin-2-yl]-1-[5-[3-[5-[3-[(2R)-1-methylpyrrolidin-2-yl]pyridin-1-ium-1-yl]pent-1-ynyl]phenyl]pent-4-ynyl]pyridin-1-ium
CID 59243246
3,4-dimethyl-1-(13-pyridin-3-yltridecyl)pyridin-1-ium bromide
CID 24781101
3-(14-bromotetradecyl)-1-(11-pyridin-3-ylundecyl)pyridin-1-ium
CID 11679346

Frequently Asked Questions

What is the IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide?
The IUPAC name of 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide (CID 24779950) is 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide.
What is the SMILES notation for 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide?
The canonical SMILES for 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide is CN1CCCC1c1ccc[n+](CCCCCCCCCCCCc2cccnc2)c1.[Br-].
What is the InChIKey of 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide?
The InChIKey is YQFBRAQRDNPGMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H42N3.BrH/c1-29-20-14-18-27(29)26-17-13-22-30(24-26)21-11-9-7-5-3-2-4-6-8-10-15-25-16-12-19-28-23-25;/h12-13,16-17,19,22-24,27H,2-11,14-15,18,20-21H2,1H3;1H/q+1;/p-1.
What are the key properties of 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide?
3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide has a molecular weight of 488.56 g/mol, XLogP of 3.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylpyrrolidin-2-yl)-1-(12-pyridin-3-yldodecyl)pyridin-1-ium bromide is sourced from PubChem (CID 24779950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).