1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium

C25H51IN+ — CID 69386946

IUPAC1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCC(I)[N+]1(C(C)C)CCCC1
InChIInChI=1S/C25H51IN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(26)27(24(2)3)22-19-20-23-27/h24-25H,4-23H2,1-3H3/q+1
InChIKeyGYTUPBSAIISCBU-UHFFFAOYSA-N
MW492.59 g/mol
LogP9.03
Rot. Bonds18

About 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium

1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium (PubChem CID 69386946) has the molecular formula C25H51IN+ and a molecular weight of 492.59 g/mol. Its IUPAC name is 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium.

Molecular Properties

Compound Name1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium
PubChem CID69386946
Molecular FormulaC25H51IN+
Molecular Weight492.59 g/mol
Exact Mass492.31
IUPAC Name1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium
SMILESCCCCCCCCCCCCCCCCCC(I)[N+]1(C(C)C)CCCC1
InChIInChI=1S/C25H51IN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(26)27(24(2)3)22-19-20-23-27/h24-25H,4-23H2,1-3H3/q+1
InChIKeyGYTUPBSAIISCBU-UHFFFAOYSA-N
XLogP9.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.59
LogP ≤ 59.03
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-hexyl-1-(1-iodononadecyl)pyrrolidin-1-ium
CID 69388286
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
9-octyloctadecane
CID 54267850
8-pentylheptadecane
CID 90754347
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833

Frequently Asked Questions

What is the IUPAC name of 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium?
The IUPAC name of 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium (CID 69386946) is 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium.
What is the SMILES notation for 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium?
The canonical SMILES for 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium is CCCCCCCCCCCCCCCCCC(I)[N+]1(C(C)C)CCCC1.
What is the InChIKey of 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium?
The InChIKey is GYTUPBSAIISCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51IN/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25(26)27(24(2)3)22-19-20-23-27/h24-25H,4-23H2,1-3H3/q+1.
What are the key properties of 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium?
1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium has a molecular weight of 492.59 g/mol, XLogP of 9.03, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-iodooctadecyl)-1-propan-2-ylpyrrolidin-1-ium is sourced from PubChem (CID 69386946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).