1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide

C20H35IN2 — CID 10025698

IUPAC1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
SMILESCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIInChI=1S/C20H35N2.HI/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2;/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3;1H/q+1;/p-1/t20-;/m0./s1
InChIKeyFCNGVUOMLWKVEV-BDQAORGHSA-M
MW430.42 g/mol
LogP1.89
Rot. Bonds10

About 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide

1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide (PubChem CID 10025698) has the molecular formula C20H35IN2 and a molecular weight of 430.42 g/mol. Its IUPAC name is 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide.

Molecular Properties

Compound Name1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
PubChem CID10025698
Molecular FormulaC20H35IN2
Molecular Weight430.42 g/mol
Exact Mass430.18
IUPAC Name1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide
SMILESCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIInChI=1S/C20H35N2.HI/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2;/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3;1H/q+1;/p-1/t20-;/m0./s1
InChIKeyFCNGVUOMLWKVEV-BDQAORGHSA-M
XLogP1.89
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The IUPAC name of 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide (CID 10025698) is 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide.
What is the SMILES notation for 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The canonical SMILES for 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide is CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-].
What is the InChIKey of 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
The InChIKey is FCNGVUOMLWKVEV-BDQAORGHSA-M. The full InChI is InChI=1S/C20H35N2.HI/c1-3-4-5-6-7-8-9-10-16-22-17-11-13-19(18-22)20-14-12-15-21(20)2;/h11,13,17-18,20H,3-10,12,14-16H2,1-2H3;1H/q+1;/p-1/t20-;/m0./s1.
What are the key properties of 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide?
1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide has a molecular weight of 430.42 g/mol, XLogP of 1.89, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-3-[(2S)-1-methylpyrrolidin-2-yl]pyridin-1-ium iodide is sourced from PubChem (CID 10025698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).