3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide

C23H50BrNO — CID 175455165

IUPAC3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCC(C)C(C)(N)CCO
InChIInChI=1S/C23H49NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(3,24)20-21-25;/h22,25H,4-21,24H2,1-3H3;1H
InChIKeyXYOFQZVMNTXRMS-UHFFFAOYSA-N
MW436.56 g/mol
LogP7.56
Rot. Bonds19

About 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide

3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide (PubChem CID 175455165) has the molecular formula C23H50BrNO and a molecular weight of 436.56 g/mol. Its IUPAC name is 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide.

Molecular Properties

Compound Name3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide
PubChem CID175455165
Molecular FormulaC23H50BrNO
Molecular Weight436.56 g/mol
Exact Mass435.31
IUPAC Name3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCCC(C)C(C)(N)CCO
InChIInChI=1S/C23H49NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(3,24)20-21-25;/h22,25H,4-21,24H2,1-3H3;1H
InChIKeyXYOFQZVMNTXRMS-UHFFFAOYSA-N
XLogP7.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

11,12-dimethylheptacosan-11-amine
CID 174255229
3-amino-3,4-dimethylheptan-1-ol
CID 154158859
3-amino-2,3-dimethylhenicosan-1-ol
CID 87131556
2-amino-3-methylheptadecan-2-ol
CID 88695872
3-methylheptadecane-2,2-diamine
CID 141040528
2,3-dimethylhexadecan-2-amine
CID 87479269
3-chloro-3-octan-2-ylpentane-1,5-diol
CID 158211848
2,3-dimethylnonan-2-amine;hydrofluoride
CID 173042328
2,2,3-trimethylundecane
CID 21285055
2,3-dimethylundecan-2-amine;sulfuric acid
CID 170436301
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
3-ethyl-4-methylicosan-3-amine
CID 88992847

Frequently Asked Questions

What is the IUPAC name of 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide?
The IUPAC name of 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide (CID 175455165) is 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide.
What is the SMILES notation for 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide?
The canonical SMILES for 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide is Br.CCCCCCCCCCCCCCCCCC(C)C(C)(N)CCO.
What is the InChIKey of 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide?
The InChIKey is XYOFQZVMNTXRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H49NO.BrH/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(2)23(3,24)20-21-25;/h22,25H,4-21,24H2,1-3H3;1H.
What are the key properties of 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide?
3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide has a molecular weight of 436.56 g/mol, XLogP of 7.56, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3,4-dimethylhenicosan-1-ol;hydrobromide is sourced from PubChem (CID 175455165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).