ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium

C22H38NO2+ — CID 57069072

IUPACditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium
SMILESCCCCCOC(=O)[C@H](c1ccccc1)[N+](C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H38NO2/c1-9-10-14-17-25-20(24)19(18-15-12-11-13-16-18)23(8,21(2,3)4)22(5,6)7/h11-13,15-16,19H,9-10,14,17H2,1-8H3/q+1/t19-/m0/s1
InChIKeyBMCWQSAZPREQAG-IBGZPJMESA-N
MW348.55 g/mol
LogP5.50
Rot. Bonds7

About ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium

ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium (PubChem CID 57069072) has the molecular formula C22H38NO2+ and a molecular weight of 348.55 g/mol. Its IUPAC name is ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium.

Molecular Properties

Compound Nameditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium
PubChem CID57069072
Molecular FormulaC22H38NO2+
Molecular Weight348.55 g/mol
Exact Mass348.29
IUPAC Nameditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium
SMILESCCCCCOC(=O)[C@H](c1ccccc1)[N+](C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C22H38NO2/c1-9-10-14-17-25-20(24)19(18-15-12-11-13-16-18)23(8,21(2,3)4)22(5,6)7/h11-13,15-16,19H,9-10,14,17H2,1-8H3/q+1/t19-/m0/s1
InChIKeyBMCWQSAZPREQAG-IBGZPJMESA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.55
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dihexyl 2-phenylpropanedioate
CID 19931020
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
pentyl (2S)-2-phenylpropanoate
CID 70845237
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929
butyl (2R)-3,3-dimethyl-2-phenylbutanoate
CID 66805431
octyl (2R)-2-bromo-2-phenylacetate
CID 101234895
hexyl (2R)-2-phenylbutanoate
CID 10729236
nonyl 2-phenylbutanoate
CID 91710335
heptyl 2-phenylhexanoate
CID 67351180
octyl 3-methoxy-2-phenylpropanoate
CID 138629513
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511

Frequently Asked Questions

What is the IUPAC name of ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium?
The IUPAC name of ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium (CID 57069072) is ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium.
What is the SMILES notation for ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium?
The canonical SMILES for ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium is CCCCCOC(=O)[C@H](c1ccccc1)[N+](C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium?
The InChIKey is BMCWQSAZPREQAG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H38NO2/c1-9-10-14-17-25-20(24)19(18-15-12-11-13-16-18)23(8,21(2,3)4)22(5,6)7/h11-13,15-16,19H,9-10,14,17H2,1-8H3/q+1/t19-/m0/s1.
What are the key properties of ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium?
ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium has a molecular weight of 348.55 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl-methyl-[(1S)-2-oxo-2-pentoxy-1-phenylethyl]azanium is sourced from PubChem (CID 57069072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).