[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide

C21H38BrNO2 — CID 175267530

IUPAC[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide
SMILESCCCCCCCCCc1ccccc1OC(C(C)O)[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H38NO2.BrH/c1-6-7-8-9-10-11-12-15-19-16-13-14-17-20(19)24-21(18(2)23)22(3,4)5;/h13-14,16-18,21,23H,6-12,15H2,1-5H3;1H/q+1;/p-1
InChIKeyMKMDCLBTCPEQBU-UHFFFAOYSA-M
MW416.44 g/mol
LogP1.78
Rot. Bonds12

About [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide

[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide (PubChem CID 175267530) has the molecular formula C21H38BrNO2 and a molecular weight of 416.44 g/mol. Its IUPAC name is [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide.

Molecular Properties

Compound Name[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide
PubChem CID175267530
Molecular FormulaC21H38BrNO2
Molecular Weight416.44 g/mol
Exact Mass415.21
IUPAC Name[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide
SMILESCCCCCCCCCc1ccccc1OC(C(C)O)[N+](C)(C)C.[Br-]
InChIInChI=1S/C21H38NO2.BrH/c1-6-7-8-9-10-11-12-15-19-16-13-14-17-20(19)24-21(18(2)23)22(3,4)5;/h13-14,16-18,21,23H,6-12,15H2,1-5H3;1H/q+1;/p-1
InChIKeyMKMDCLBTCPEQBU-UHFFFAOYSA-M
XLogP1.78
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium chloride
CID 174513081
1-(2-dodecylphenoxy)ethanol
CID 175113805
1-(2-octylphenoxy)propan-2-ol
CID 142740915
2-[2-(2-nonylphenoxy)propyl]phenol
CID 67180434
1-(2-icosylphenoxy)ethyl dihydrogen phosphate
CID 122612545
1-methoxy-2-tetradecylbenzene
CID 69169530
N-ethyl-N-[1-(2-nonylphenoxy)ethyl]aniline
CID 21407334
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]-1-(2-nonylphenoxy)ethanol
CID 21315702
(2-hexylphenyl) propanoate
CID 173224312
bis(2-hexylphenyl) hydrogen phosphate
CID 14671068
(2-nonadecylphenyl) dihydrogen phosphate
CID 122612109
(2-nonylphenyl) dihydrogen phosphate
CID 14048761

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide?
The IUPAC name of [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide (CID 175267530) is [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide.
What is the SMILES notation for [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide?
The canonical SMILES for [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide is CCCCCCCCCc1ccccc1OC(C(C)O)[N+](C)(C)C.[Br-].
What is the InChIKey of [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide?
The InChIKey is MKMDCLBTCPEQBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H38NO2.BrH/c1-6-7-8-9-10-11-12-15-19-16-13-14-17-20(19)24-21(18(2)23)22(3,4)5;/h13-14,16-18,21,23H,6-12,15H2,1-5H3;1H/q+1;/p-1.
What are the key properties of [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide?
[2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide has a molecular weight of 416.44 g/mol, XLogP of 1.78, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-(2-nonylphenoxy)propyl]-trimethylazanium bromide is sourced from PubChem (CID 175267530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).