[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium

C18H32NO3+ — CID 7872632

IUPAC[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H31NO3/c1-14-11-15(18(2,3)4)7-8-17(14)22-13-16(20)12-19-9-6-10-21-5/h7-8,11,16,19-20H,6,9-10,12-13H2,1-5H3/p+1/t16-/m0/s1
InChIKeyQHCJVMKDBOYEFN-INIZCTEOSA-O
MW310.46 g/mol
LogP1.63
Rot. Bonds9

About [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium

[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium (PubChem CID 7872632) has the molecular formula C18H32NO3+ and a molecular weight of 310.46 g/mol. Its IUPAC name is [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium.

Molecular Properties

Compound Name[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
PubChem CID7872632
Molecular FormulaC18H32NO3+
Molecular Weight310.46 g/mol
Exact Mass310.24
IUPAC Name[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium
SMILESCOCCC[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1C
InChIInChI=1S/C18H31NO3/c1-14-11-15(18(2,3)4)7-8-17(14)22-13-16(20)12-19-9-6-10-21-5/h7-8,11,16,19-20H,6,9-10,12-13H2,1-5H3/p+1/t16-/m0/s1
InChIKeyQHCJVMKDBOYEFN-INIZCTEOSA-O
XLogP1.63
TPSA55.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-tert-butyl-2-methylphenoxy)ethoxy]ethyl-(3-methoxypropyl)azanium
CID 2297274
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-[2-(2,4-dichlorophenyl)ethyl]azanium
CID 2086214
butyl-[2-(4-tert-butyl-2-methylphenoxy)ethyl]azanium
CID 2580791
1-(4-tert-butyl-2-methylphenoxy)-3,3-dimethylbutan-2-ol
CID 63467018
N-[3-(4-tert-butyl-2-methylphenoxy)propyl]-3-methoxypropan-1-amine
CID 2297128
4-(4-tert-butyl-2-methylphenoxy)butyl-propan-2-ylazanium
CID 2296459
2-azaniumylethyl-[4-(4-tert-butyl-2-methylphenoxy)butyl]azanium
CID 2299424
(2S)-1-(4-tert-butyl-2-methylphenoxy)-3-[(3,4-dimethoxyphenyl)methylamino]propan-2-ol
CID 2441770
3-(4-chloro-2-methylphenoxy)propyl-(3-methoxypropyl)azanium
CID 7460478
1-(4-tert-butyl-2-methylphenoxy)-3-[2-hydroxyethyl(methyl)amino]propan-2-ol
CID 110877511
[(2R)-3-(2-tert-butyl-4-methoxyphenoxy)-2-hydroxypropyl]-[(2R)-1-methoxypropan-2-yl]azanium
CID 2129327
3-(4-tert-butyl-2-methylphenoxy)-2-methylpropanenitrile
CID 43367500

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium?
The IUPAC name of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium (CID 7872632) is [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium.
What is the SMILES notation for [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium?
The canonical SMILES for [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium is COCCC[NH2+]C[C@H](O)COc1ccc(C(C)(C)C)cc1C.
What is the InChIKey of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium?
The InChIKey is QHCJVMKDBOYEFN-INIZCTEOSA-O. The full InChI is InChI=1S/C18H31NO3/c1-14-11-15(18(2,3)4)7-8-17(14)22-13-16(20)12-19-9-6-10-21-5/h7-8,11,16,19-20H,6,9-10,12-13H2,1-5H3/p+1/t16-/m0/s1.
What are the key properties of [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium?
[(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium has a molecular weight of 310.46 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-(4-tert-butyl-2-methylphenoxy)-2-hydroxypropyl]-(3-methoxypropyl)azanium is sourced from PubChem (CID 7872632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).