[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide

C12H27BN2O5 — CID 158457842

IUPAC[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide
SMILESCCN(CCO)CC[C@H](N)CCCCB(O)O.O=C=O
InChIInChI=1S/C11H27BN2O3.CO2/c1-2-14(9-10-15)8-6-11(13)5-3-4-7-12(16)17;2-1-3/h11,15-17H,2-10,13H2,1H3;/t11-;/m1./s1
InChIKeyHEUHBWMHZQQKMU-RFVHGSKJSA-N
MW290.17 g/mol
LogP-0.92
Rot. Bonds11

About [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide

[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide (PubChem CID 158457842) has the molecular formula C12H27BN2O5 and a molecular weight of 290.17 g/mol. Its IUPAC name is [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide.

Molecular Properties

Compound Name[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide
PubChem CID158457842
Molecular FormulaC12H27BN2O5
Molecular Weight290.17 g/mol
Exact Mass290.20
IUPAC Name[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide
SMILESCCN(CCO)CC[C@H](N)CCCCB(O)O.O=C=O
InChIInChI=1S/C11H27BN2O3.CO2/c1-2-14(9-10-15)8-6-11(13)5-3-4-7-12(16)17;2-1-3/h11,15-17H,2-10,13H2,1H3;/t11-;/m1./s1
InChIKeyHEUHBWMHZQQKMU-RFVHGSKJSA-N
XLogP-0.92
TPSA124.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-7-[bis(2-aminoethyl)amino]heptyl]boronic acid
CID 88577022
(5-amino-6-hydroxyoctyl)boronic acid;carbon dioxide
CID 169424160
(5-amino-9-phenylnonyl)boronic acid;carbon dioxide
CID 158139635
(5-amino-8-methoxyoctyl)boronic acid
CID 88577036
2-[ethyl(2-hydroxyethyl)amino]ethanol;2-[ethyl(propyl)amino]ethanol
CID 161297591
(2R)-2-amino-5-(diethylamino)pentan-1-ol
CID 131859240
4-aminononane-1,9-diol
CID 54004768
2-[2-[2-[bis(2-hydroxyethyl)amino]ethyl-ethylamino]ethyl-(2-hydroxyethyl)amino]ethanol
CID 139832318
2-[2-(diethylamino)ethyl-ethylamino]ethanol
CID 18435173
2-[ethyl(nonyl)amino]ethanol
CID 62021397
2-[ethyl(2-hydroxyethyl)amino]ethanol;phosphoric acid
CID 19082538
2-[ethyl(2-hydroxyethyl)amino]ethanol;sulfuric acid
CID 19968816

Frequently Asked Questions

What is the IUPAC name of [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide?
The IUPAC name of [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide (CID 158457842) is [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide.
What is the SMILES notation for [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide?
The canonical SMILES for [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide is CCN(CCO)CC[C@H](N)CCCCB(O)O.O=C=O.
What is the InChIKey of [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide?
The InChIKey is HEUHBWMHZQQKMU-RFVHGSKJSA-N. The full InChI is InChI=1S/C11H27BN2O3.CO2/c1-2-14(9-10-15)8-6-11(13)5-3-4-7-12(16)17;2-1-3/h11,15-17H,2-10,13H2,1H3;/t11-;/m1./s1.
What are the key properties of [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide?
[(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide has a molecular weight of 290.17 g/mol, XLogP of -0.92, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R)-5-amino-7-[ethyl(2-hydroxyethyl)amino]heptyl]boronic acid;carbon dioxide is sourced from PubChem (CID 158457842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).