(3-butoxy-3-oxopropyl)-trimethylazanium iodide

C10H22INO2 — CID 29657

IUPAC(3-butoxy-3-oxopropyl)-trimethylazanium iodide
SMILESCCCCOC(=O)CC[N+](C)(C)C.[I-]
InChIInChI=1S/C10H22NO2.HI/c1-5-6-9-13-10(12)7-8-11(2,3)4;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyVRBXZCZYJAKYRD-UHFFFAOYSA-M
MW315.20 g/mol
LogP-1.57
Rot. Bonds6

About (3-butoxy-3-oxopropyl)-trimethylazanium iodide

(3-butoxy-3-oxopropyl)-trimethylazanium iodide (PubChem CID 29657) has the molecular formula C10H22INO2 and a molecular weight of 315.20 g/mol. Its IUPAC name is (3-butoxy-3-oxopropyl)-trimethylazanium iodide.

Molecular Properties

Compound Name(3-butoxy-3-oxopropyl)-trimethylazanium iodide
PubChem CID29657
Molecular FormulaC10H22INO2
Molecular Weight315.20 g/mol
Exact Mass315.07
IUPAC Name(3-butoxy-3-oxopropyl)-trimethylazanium iodide
SMILESCCCCOC(=O)CC[N+](C)(C)C.[I-]
InChIInChI=1S/C10H22NO2.HI/c1-5-6-9-13-10(12)7-8-11(2,3)4;/h5-9H2,1-4H3;1H/q+1;/p-1
InChIKeyVRBXZCZYJAKYRD-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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Related Compounds

beta-Alanine, N,N-dimethyl-, ethyl ester
CID 88372
Ethyl 3-(diethylamino)propionate
CID 79649
Methyl 3-(diethylamino)propanoate
CID 219165
Ethyl 3-(dipropylamino)propanoate
CID 98749
N,N-Di-(beta-carboethoxyethyl)methylamine
CID 228362
Butane, 1-acetoxy-4-dimethylamino-
CID 18334969
Methyl N-(3-methoxy-3-oxopropyl)-N-methyl-beta-alaninate
CID 66925
Ammonium, (3-hydroxypropyl)trimethyl-, chloride, acetate
CID 27818
Ammonium, (2-carboxyethyl)trimethyl-, iodide, ester with choline iodide
CID 54842
(3-Methoxy-2-methyl-3-oxopropyl)-trimethylazanium
CID 4092
(3-Ethoxy-3-oxopropyl)-trimethylazanium chloride
CID 49862510
Ammonium, (2-carboxyethyl)trimethyl-, iodide, ethyl ester
CID 29403

Frequently Asked Questions

What is the IUPAC name of (3-butoxy-3-oxopropyl)-trimethylazanium iodide?
The IUPAC name of (3-butoxy-3-oxopropyl)-trimethylazanium iodide (CID 29657) is (3-butoxy-3-oxopropyl)-trimethylazanium iodide.
What is the SMILES notation for (3-butoxy-3-oxopropyl)-trimethylazanium iodide?
The canonical SMILES for (3-butoxy-3-oxopropyl)-trimethylazanium iodide is CCCCOC(=O)CC[N+](C)(C)C.[I-].
What is the InChIKey of (3-butoxy-3-oxopropyl)-trimethylazanium iodide?
The InChIKey is VRBXZCZYJAKYRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H22NO2.HI/c1-5-6-9-13-10(12)7-8-11(2,3)4;/h5-9H2,1-4H3;1H/q+1;/p-1.
What are the key properties of (3-butoxy-3-oxopropyl)-trimethylazanium iodide?
(3-butoxy-3-oxopropyl)-trimethylazanium 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 (3-butoxy-3-oxopropyl)-trimethylazanium iodide is sourced from PubChem (CID 29657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).