(3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane

C7H17INO2- — CID 163823396

IUPAC(3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane
SMILESCCOCC[C@H](C)OC[I-]N
InChIInChI=1S/C7H17INO2/c1-3-10-5-4-7(2)11-6-8-9/h7H,3-6,9H2,1-2H3/q-1/t7-/m0/s1
InChIKeyFMKMXXMBKPKUDQ-ZETCQYMHSA-N
MW274.12 g/mol
LogP-2.26
Rot. Bonds7

About (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane

(3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane (PubChem CID 163823396) has the molecular formula C7H17INO2- and a molecular weight of 274.12 g/mol. Its IUPAC name is (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane.

Molecular Properties

Compound Name(3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane
PubChem CID163823396
Molecular FormulaC7H17INO2-
Molecular Weight274.12 g/mol
Exact Mass274.03
IUPAC Name(3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane
SMILESCCOCC[C@H](C)OC[I-]N
InChIInChI=1S/C7H17INO2/c1-3-10-5-4-7(2)11-6-8-9/h7H,3-6,9H2,1-2H3/q-1/t7-/m0/s1
InChIKeyFMKMXXMBKPKUDQ-ZETCQYMHSA-N
XLogP-2.26
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.12
LogP ≤ 5-2.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane?
The IUPAC name of (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane (CID 163823396) is (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane.
What is the SMILES notation for (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane?
The canonical SMILES for (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane is CCOCC[C@H](C)OC[I-]N.
What is the InChIKey of (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane?
The InChIKey is FMKMXXMBKPKUDQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H17INO2/c1-3-10-5-4-7(2)11-6-8-9/h7H,3-6,9H2,1-2H3/q-1/t7-/m0/s1.
What are the key properties of (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane?
(3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane has a molecular weight of 274.12 g/mol, XLogP of -2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminoiodanuidylmethoxy)-1-ethoxybutane is sourced from PubChem (CID 163823396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).