dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide

C13H28INO2 — CID 161256770

IUPACdimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide
SMILESCCCCC[N+](C)(C)CCCOC(=O)CC.[I-]
InChIInChI=1S/C13H28NO2.HI/c1-5-7-8-10-14(3,4)11-9-12-16-13(15)6-2;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyMFTHYJJTMRHJLQ-UHFFFAOYSA-M
MW357.28 g/mol
LogP-0.40
Rot. Bonds9

About dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide

dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide (PubChem CID 161256770) has the molecular formula C13H28INO2 and a molecular weight of 357.28 g/mol. Its IUPAC name is dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide.

Molecular Properties

Compound Namedimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide
PubChem CID161256770
Molecular FormulaC13H28INO2
Molecular Weight357.28 g/mol
Exact Mass357.12
IUPAC Namedimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide
SMILESCCCCC[N+](C)(C)CCCOC(=O)CC.[I-]
InChIInChI=1S/C13H28NO2.HI/c1-5-7-8-10-14(3,4)11-9-12-16-13(15)6-2;/h5-12H2,1-4H3;1H/q+1;/p-1
InChIKeyMFTHYJJTMRHJLQ-UHFFFAOYSA-M
XLogP-0.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide
CID 158853950
hexyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632186
pentyl propanoate;hydrofluoride
CID 174645674
2-[7-[2-[dimethyl(octyl)azaniumyl]ethoxy]-7-oxoheptanoyl]oxyethyl-dimethyl-octylazanium
CID 10259092
hexadecyl-[2-[9-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-9-oxononanoyl]oxyethyl]-dimethylazanium
CID 11766379
(2-dodecoxy-2-oxoethyl)-[6-[(2-dodecoxy-2-oxoethyl)-dimethylazaniumyl]hexyl]-dimethylazanium chloride
CID 156594940
hexadecyl-[2-[8-[2-[hexadecyl(dimethyl)azaniumyl]ethoxy]-8-oxooctanoyl]oxyethyl]-dimethylazanium dichloride
CID 175686305
ethyl-dimethyl-(3-tetradecanoyloxypropyl)azanium
CID 87632631
2-[6-[2-[dimethyl(tetradecyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl-dimethyl-tetradecylazanium dibromide
CID 10259942
dimethyl-[2-(3-methylbutanoyloxy)ethyl]-pentylazanium
CID 123351545
hexyl-[2-[6-[2-[hexyl(dimethyl)azaniumyl]ethoxy]-6-oxohexanoyl]oxyethyl]-dimethylazanium dibromide
CID 10008992
dodecyl-dimethyl-[2-(2-sulfanylacetyl)oxyethyl]azanium
CID 102448520

Frequently Asked Questions

What is the IUPAC name of dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide?
The IUPAC name of dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide (CID 161256770) is dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide.
What is the SMILES notation for dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide?
The canonical SMILES for dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide is CCCCC[N+](C)(C)CCCOC(=O)CC.[I-].
What is the InChIKey of dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide?
The InChIKey is MFTHYJJTMRHJLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H28NO2.HI/c1-5-7-8-10-14(3,4)11-9-12-16-13(15)6-2;/h5-12H2,1-4H3;1H/q+1;/p-1.
What are the key properties of dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide?
dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide has a molecular weight of 357.28 g/mol, XLogP of -0.40, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-pentyl-(3-propanoyloxypropyl)azanium iodide is sourced from PubChem (CID 161256770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).