1-nonacosan-15-yloxybutylazanium bromide

C33H70BrNO — CID 140999934

IUPAC1-nonacosan-15-yloxybutylazanium bromide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC([NH3+])CCC.[Br-]
InChIInChI=1S/C33H69NO.BrH/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-32(35-33(34)29-6-3)31-28-26-24-22-20-18-16-14-12-10-8-5-2;/h32-33H,4-31,34H2,1-3H3;1H
InChIKeyVOPCSPFNKWZYLC-UHFFFAOYSA-N
MW576.83 g/mol
LogP7.93
Rot. Bonds30

About 1-nonacosan-15-yloxybutylazanium bromide

1-nonacosan-15-yloxybutylazanium bromide (PubChem CID 140999934) has the molecular formula C33H70BrNO and a molecular weight of 576.83 g/mol. Its IUPAC name is 1-nonacosan-15-yloxybutylazanium bromide.

Molecular Properties

Compound Name1-nonacosan-15-yloxybutylazanium bromide
PubChem CID140999934
Molecular FormulaC33H70BrNO
Molecular Weight576.83 g/mol
Exact Mass575.46
IUPAC Name1-nonacosan-15-yloxybutylazanium bromide
SMILESCCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC([NH3+])CCC.[Br-]
InChIInChI=1S/C33H69NO.BrH/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-32(35-33(34)29-6-3)31-28-26-24-22-20-18-16-14-12-10-8-5-2;/h32-33H,4-31,34H2,1-3H3;1H
InChIKeyVOPCSPFNKWZYLC-UHFFFAOYSA-N
XLogP7.93
TPSA36.87 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.83
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-icosan-4-yloxyicosane
CID 87313284
16-tetratriacontan-16-yloxytetratriacontane
CID 91150918
6-tricosan-6-yloxytricosane
CID 57279617
4-hexadecan-5-yloxyhexadecane
CID 57069400
tridecan-4-yloxymethanediol
CID 160683891
3-icosan-3-yloxyicosane
CID 22595200
3-pentadecan-3-yloxypentadecane
CID 57200588
1-octadecan-9-yloxyethanol
CID 167496272
17-but-3-en-2-yloxytetratriacontane
CID 123670931
N,N-dimethyl-1-tricosan-5-yloxybutan-1-amine
CID 175125947
(5S)-5-methoxyundecane
CID 118889956
tripentadecan-6-yl phosphite
CID 87207088

Frequently Asked Questions

What is the IUPAC name of 1-nonacosan-15-yloxybutylazanium bromide?
The IUPAC name of 1-nonacosan-15-yloxybutylazanium bromide (CID 140999934) is 1-nonacosan-15-yloxybutylazanium bromide.
What is the SMILES notation for 1-nonacosan-15-yloxybutylazanium bromide?
The canonical SMILES for 1-nonacosan-15-yloxybutylazanium bromide is CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)OC([NH3+])CCC.[Br-].
What is the InChIKey of 1-nonacosan-15-yloxybutylazanium bromide?
The InChIKey is VOPCSPFNKWZYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69NO.BrH/c1-4-7-9-11-13-15-17-19-21-23-25-27-30-32(35-33(34)29-6-3)31-28-26-24-22-20-18-16-14-12-10-8-5-2;/h32-33H,4-31,34H2,1-3H3;1H.
What are the key properties of 1-nonacosan-15-yloxybutylazanium bromide?
1-nonacosan-15-yloxybutylazanium bromide has a molecular weight of 576.83 g/mol, XLogP of 7.93, 30 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonacosan-15-yloxybutylazanium bromide is sourced from PubChem (CID 140999934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).