ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide

C10H22INO2 — CID 158853950

IUPACethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide
SMILESCCC(=O)OCCC[N+](C)(C)CC.[I-]
InChIInChI=1S/C10H22NO2.HI/c1-5-10(12)13-9-7-8-11(3,4)6-2;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyYXZLTHCGEMLZAW-UHFFFAOYSA-M
MW315.20 g/mol
LogP-1.57
Rot. Bonds6

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

ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide (PubChem CID 158853950) has the molecular formula C10H22INO2 and a molecular weight of 315.20 g/mol. Its IUPAC name is ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide.

Molecular Properties

Compound Nameethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide
PubChem CID158853950
Molecular FormulaC10H22INO2
Molecular Weight315.20 g/mol
Exact Mass315.07
IUPAC Nameethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide
SMILESCCC(=O)OCCC[N+](C)(C)CC.[I-]
InChIInChI=1S/C10H22NO2.HI/c1-5-10(12)13-9-7-8-11(3,4)6-2;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyYXZLTHCGEMLZAW-UHFFFAOYSA-M
XLogP-1.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 5-1.57
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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Frequently Asked Questions

What is the IUPAC name of ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide?
The IUPAC name of ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide (CID 158853950) is ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide.
What is the SMILES notation for ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide?
The canonical SMILES for ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide is CCC(=O)OCCC[N+](C)(C)CC.[I-].
What is the InChIKey of ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide?
The InChIKey is YXZLTHCGEMLZAW-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2.HI/c1-5-10(12)13-9-7-8-11(3,4)6-2;/h5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide?
ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide has a molecular weight of 315.20 g/mol, XLogP of -1.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl-dimethyl-(3-propanoyloxypropyl)azanium iodide is sourced from PubChem (CID 158853950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).