5,6-dibutyldocosan-5-amine;hydrobromide

C30H64BrN — CID 173159826

IUPAC5,6-dibutyldocosan-5-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(CCCC)C(N)(CCCC)CCCC
InChIInChI=1S/C30H63N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-26-29(25-10-6-2)30(31,27-11-7-3)28-12-8-4;/h29H,5-28,31H2,1-4H3;1H
InChIKeyGRLRJQIFCCSKDP-UHFFFAOYSA-N
MW518.75 g/mol
LogP11.32
Rot. Bonds25

About 5,6-dibutyldocosan-5-amine;hydrobromide

5,6-dibutyldocosan-5-amine;hydrobromide (PubChem CID 173159826) has the molecular formula C30H64BrN and a molecular weight of 518.75 g/mol. Its IUPAC name is 5,6-dibutyldocosan-5-amine;hydrobromide.

Molecular Properties

Compound Name5,6-dibutyldocosan-5-amine;hydrobromide
PubChem CID173159826
Molecular FormulaC30H64BrN
Molecular Weight518.75 g/mol
Exact Mass517.42
IUPAC Name5,6-dibutyldocosan-5-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCCCC(CCCC)C(N)(CCCC)CCCC
InChIInChI=1S/C30H63N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-26-29(25-10-6-2)30(31,27-11-7-3)28-12-8-4;/h29H,5-28,31H2,1-4H3;1H
InChIKeyGRLRJQIFCCSKDP-UHFFFAOYSA-N
XLogP11.32
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.75
LogP ≤ 511.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
5-butyl-6-propylheptadecan-5-amine
CID 22597070
8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
4,5-dipropylpentadecan-4-amine;hydrobromide
CID 175052572
8-heptyl-9-propylhexadecan-8-amine;hydroiodide
CID 173157540
5-butyl-6-prop-2-enylhenicosan-5-amine;5-butyl-6-prop-2-enylicosan-5-amine
CID 87990081

Frequently Asked Questions

What is the IUPAC name of 5,6-dibutyldocosan-5-amine;hydrobromide?
The IUPAC name of 5,6-dibutyldocosan-5-amine;hydrobromide (CID 173159826) is 5,6-dibutyldocosan-5-amine;hydrobromide.
What is the SMILES notation for 5,6-dibutyldocosan-5-amine;hydrobromide?
The canonical SMILES for 5,6-dibutyldocosan-5-amine;hydrobromide is Br.CCCCCCCCCCCCCCCCC(CCCC)C(N)(CCCC)CCCC.
What is the InChIKey of 5,6-dibutyldocosan-5-amine;hydrobromide?
The InChIKey is GRLRJQIFCCSKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H63N.BrH/c1-5-9-13-14-15-16-17-18-19-20-21-22-23-24-26-29(25-10-6-2)30(31,27-11-7-3)28-12-8-4;/h29H,5-28,31H2,1-4H3;1H.
What are the key properties of 5,6-dibutyldocosan-5-amine;hydrobromide?
5,6-dibutyldocosan-5-amine;hydrobromide has a molecular weight of 518.75 g/mol, XLogP of 11.32, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dibutyldocosan-5-amine;hydrobromide is sourced from PubChem (CID 173159826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).