7,8-dihexylicosan-7-amine;hydrobromide

C32H68BrN — CID 173041411

IUPAC7,8-dihexylicosan-7-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCC(CCCCCC)C(N)(CCCCCC)CCCCCC
InChIInChI=1S/C32H67N.BrH/c1-5-9-13-17-18-19-20-21-22-24-28-31(27-23-14-10-6-2)32(33,29-25-15-11-7-3)30-26-16-12-8-4;/h31H,5-30,33H2,1-4H3;1H
InChIKeyPPPSARGUWWWGTN-UHFFFAOYSA-N
MW546.81 g/mol
LogP12.10
Rot. Bonds27

About 7,8-dihexylicosan-7-amine;hydrobromide

7,8-dihexylicosan-7-amine;hydrobromide (PubChem CID 173041411) has the molecular formula C32H68BrN and a molecular weight of 546.81 g/mol. Its IUPAC name is 7,8-dihexylicosan-7-amine;hydrobromide.

Molecular Properties

Compound Name7,8-dihexylicosan-7-amine;hydrobromide
PubChem CID173041411
Molecular FormulaC32H68BrN
Molecular Weight546.81 g/mol
Exact Mass545.45
IUPAC Name7,8-dihexylicosan-7-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCC(CCCCCC)C(N)(CCCCCC)CCCCCC
InChIInChI=1S/C32H67N.BrH/c1-5-9-13-17-18-19-20-21-22-24-28-31(27-23-14-10-6-2)32(33,29-25-15-11-7-3)30-26-16-12-8-4;/h31H,5-30,33H2,1-4H3;1H
InChIKeyPPPSARGUWWWGTN-UHFFFAOYSA-N
XLogP12.10
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.81
LogP ≤ 512.10
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

8,9-diheptyltricosan-8-amine;hydrobromide
CID 173158343
7,8-dihexylheptadecan-7-amine;hydrobromide
CID 173157793
8,9-diheptylhenicosan-8-amine
CID 87777524
9-octyl-10-pentyloctadecan-9-amine
CID 87446758
8,9-diheptylhenicosan-8-amine;hydrochloride
CID 173157865
5,6-dibutyldocosan-5-amine;hydrobromide
CID 173159826
8-heptyl-9-propylhexadecan-8-amine;hydroiodide
CID 173157540
5,6-dibutylicosan-5-amine;hydroiodide
CID 173158305
5,6-dibutylhexadecan-5-amine;hydroiodide
CID 173158056
5-butyl-6-propylheptadecan-5-amine
CID 22597070
4,5-dipropylpentadecan-4-amine;hydrobromide
CID 175052572
3,4-diethylundecan-3-amine;hydrobromide
CID 173157515

Frequently Asked Questions

What is the IUPAC name of 7,8-dihexylicosan-7-amine;hydrobromide?
The IUPAC name of 7,8-dihexylicosan-7-amine;hydrobromide (CID 173041411) is 7,8-dihexylicosan-7-amine;hydrobromide.
What is the SMILES notation for 7,8-dihexylicosan-7-amine;hydrobromide?
The canonical SMILES for 7,8-dihexylicosan-7-amine;hydrobromide is Br.CCCCCCCCCCCCC(CCCCCC)C(N)(CCCCCC)CCCCCC.
What is the InChIKey of 7,8-dihexylicosan-7-amine;hydrobromide?
The InChIKey is PPPSARGUWWWGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67N.BrH/c1-5-9-13-17-18-19-20-21-22-24-28-31(27-23-14-10-6-2)32(33,29-25-15-11-7-3)30-26-16-12-8-4;/h31H,5-30,33H2,1-4H3;1H.
What are the key properties of 7,8-dihexylicosan-7-amine;hydrobromide?
7,8-dihexylicosan-7-amine;hydrobromide has a molecular weight of 546.81 g/mol, XLogP of 12.10, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihexylicosan-7-amine;hydrobromide is sourced from PubChem (CID 173041411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).