1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium

C29H59IN+ — CID 69388286

IUPAC1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC(I)[N+]1(CCCCCC)CCCC1
InChIInChI=1S/C29H59IN/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(30)31(27-23-24-28-31)26-22-8-6-4-2/h29H,3-28H2,1-2H3/q+1
InChIKeyNUMXPIHVGNUGOM-UHFFFAOYSA-N
MW548.70 g/mol
LogP10.59
Rot. Bonds23

About 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium

1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium (PubChem CID 69388286) has the molecular formula C29H59IN+ and a molecular weight of 548.70 g/mol. Its IUPAC name is 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium.

Molecular Properties

Compound Name1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium
PubChem CID69388286
Molecular FormulaC29H59IN+
Molecular Weight548.70 g/mol
Exact Mass548.37
IUPAC Name1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCCC(I)[N+]1(CCCCCC)CCCC1
InChIInChI=1S/C29H59IN/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(30)31(27-23-24-28-31)26-22-8-6-4-2/h29H,3-28H2,1-2H3/q+1
InChIKeyNUMXPIHVGNUGOM-UHFFFAOYSA-N
XLogP10.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.70
LogP ≤ 510.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium
CID 69386946
11-pentylheptacosane
CID 91575569
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
17-pentylhexatriacontane
CID 91327833
6-pentyldocosane
CID 90762104

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium?
The IUPAC name of 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium (CID 69388286) is 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium.
What is the SMILES notation for 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium?
The canonical SMILES for 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium is CCCCCCCCCCCCCCCCCCC(I)[N+]1(CCCCCC)CCCC1.
What is the InChIKey of 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium?
The InChIKey is NUMXPIHVGNUGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H59IN/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-25-29(30)31(27-23-24-28-31)26-22-8-6-4-2/h29H,3-28H2,1-2H3/q+1.
What are the key properties of 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium?
1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium has a molecular weight of 548.70 g/mol, XLogP of 10.59, 23 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium is sourced from PubChem (CID 69388286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).