3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide

C23H36I2N2 — CID 46890477

IUPAC3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
SMILESCc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIInChI=1S/C23H36N2.2HI/c1-22-14-12-18-24(20-22)16-10-8-6-4-3-5-7-9-11-17-25-19-13-15-23(2)21-25;;/h12-15,18-21H,3-11,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySZZLHYWUQWWCMW-UHFFFAOYSA-L
MW594.36 g/mol
LogP-0.90
Rot. Bonds12

About 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide

3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide (PubChem CID 46890477) has the molecular formula C23H36I2N2 and a molecular weight of 594.36 g/mol. Its IUPAC name is 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide.

Molecular Properties

Compound Name3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
PubChem CID46890477
Molecular FormulaC23H36I2N2
Molecular Weight594.36 g/mol
Exact Mass594.10
IUPAC Name3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide
SMILESCc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIInChI=1S/C23H36N2.2HI/c1-22-14-12-18-24(20-22)16-10-8-6-4-3-5-7-9-11-17-25-19-13-15-23(2)21-25;;/h12-15,18-21H,3-11,16-17H2,1-2H3;2*1H/q+2;;/p-2
InChIKeySZZLHYWUQWWCMW-UHFFFAOYSA-L
XLogP-0.90
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.36
LogP ≤ 5-0.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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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Related Compounds

3-methyl-1-nonadecylpyridin-1-ium
CID 69388390
1-butyl-3-methylpyridin-1-ium chloride
CID 19876500
1-butyl-3-methylpyridin-1-ium;1-butyl-4-methylpyridin-1-ium;diiodide
CID 172850562
3-methyl-1-[(5Z,7Z)-12-(3-methylpyridin-1-ium-1-yl)dodeca-5,7-dienyl]pyridin-1-ium
CID 24742483
1-butyl-3-methylpyridin-1-ium;molecular bromine;bromide
CID 25241724
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium
CID 24742090
1-(3-decylsulfanylpropyl)-3-methylpyridin-1-ium
CID 132574961
3-methyl-1-[2-[2-[2-[2-(3-methylpyridin-1-ium-1-yl)ethoxy]ethoxy]ethoxy]ethyl]pyridin-1-ium dibromide
CID 72720592
1,4-bis(4-bromobutyl)benzene;3-methyl-1-[4-[4-[4-(3-methylpyridin-1-ium-1-yl)butyl]phenyl]butyl]pyridin-1-ium
CID 162166824
1-[2-(2-hexoxyethoxy)ethyl]-3-methylpyridin-1-ium
CID 24781977
2-(3-methylpyridin-1-ium-1-yl)ethanol bromide
CID 13163135
1-hexyl-3-methylpyridin-1-ium;trifluoro(1,1,2,2,2-pentafluoroethyl)boranuide
CID 87860907

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide?
The IUPAC name of 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide (CID 46890477) is 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide.
What is the SMILES notation for 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide?
The canonical SMILES for 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide is Cc1ccc[n+](CCCCCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-].
What is the InChIKey of 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide?
The InChIKey is SZZLHYWUQWWCMW-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H36N2.2HI/c1-22-14-12-18-24(20-22)16-10-8-6-4-3-5-7-9-11-17-25-19-13-15-23(2)21-25;;/h12-15,18-21H,3-11,16-17H2,1-2H3;2*1H/q+2;;/p-2.
What are the key properties of 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide?
3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide has a molecular weight of 594.36 g/mol, XLogP of -0.90, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[11-(3-methylpyridin-1-ium-1-yl)undecyl]pyridin-1-ium diiodide is sourced from PubChem (CID 46890477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).