21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide

C44H92BrNO — CID 175990345

IUPAC21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCCCC)CN(C)C
InChIInChI=1S/C44H91NO.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(46,43-45(3)4)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h46H,5-43H2,1-4H3;1H
InChIKeyYAQKXLYSGVZOAF-UHFFFAOYSA-N
MW731.13 g/mol
LogP15.72
Rot. Bonds40

About 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide

21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide (PubChem CID 175990345) has the molecular formula C44H92BrNO and a molecular weight of 731.13 g/mol. Its IUPAC name is 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide.

Molecular Properties

Compound Name21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide
PubChem CID175990345
Molecular FormulaC44H92BrNO
Molecular Weight731.13 g/mol
Exact Mass729.64
IUPAC Name21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCCCC)CN(C)C
InChIInChI=1S/C44H91NO.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(46,43-45(3)4)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h46H,5-43H2,1-4H3;1H
InChIKeyYAQKXLYSGVZOAF-UHFFFAOYSA-N
XLogP15.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds40
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.13
LogP ≤ 515.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(dimethylamino)methyl]-1,7-di(tetradecoxy)heptan-4-ol
CID 175899359
7-hexylhexadecan-7-ol
CID 141253911
9-octyloctadecan-9-ol
CID 150674168
7-pentylpentadecan-7-ol
CID 12913436
9-ethylheptadecan-9-ol
CID 86166082
2-butyltetradecane-1,2-diol
CID 88924076
hexadecane-1,1,1-triol;hydrobromide
CID 174918449
4-decyltetradecane-1,4-diol
CID 170650453
2-propyloctane-1,2-diol
CID 88923937
17-(aminomethyl)tritriacontan-17-ol
CID 87248679
2-heptylhexane-1,2,6-triol
CID 22481106
2-ethyltridecane-1,2-diol
CID 88923996

Frequently Asked Questions

What is the IUPAC name of 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide?
The IUPAC name of 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide (CID 175990345) is 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide.
What is the SMILES notation for 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide?
The canonical SMILES for 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide is Br.CCCCCCCCCCCCCCCCCCCCC(O)(CCCCCCCCCCCCCCCCCCCC)CN(C)C.
What is the InChIKey of 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide?
The InChIKey is YAQKXLYSGVZOAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H91NO.BrH/c1-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-44(46,43-45(3)4)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-2;/h46H,5-43H2,1-4H3;1H.
What are the key properties of 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide?
21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide has a molecular weight of 731.13 g/mol, XLogP of 15.72, 40 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 21-[(dimethylamino)methyl]hentetracontan-21-ol;hydrobromide is sourced from PubChem (CID 175990345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).