8,9-diheptyltricosan-8-amine;hydrobromide

C37H78BrN — CID 173158343

IUPAC8,9-diheptyltricosan-8-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC
InChIInChI=1S/C37H77N.BrH/c1-5-9-13-17-18-19-20-21-22-23-25-29-33-36(32-28-24-14-10-6-2)37(38,34-30-26-15-11-7-3)35-31-27-16-12-8-4;/h36H,5-35,38H2,1-4H3;1H
InChIKeyATRPGNVRJRYBTA-UHFFFAOYSA-N
MW616.94 g/mol
LogP14.05
Rot. Bonds32

About 8,9-diheptyltricosan-8-amine;hydrobromide

8,9-diheptyltricosan-8-amine;hydrobromide (PubChem CID 173158343) has the molecular formula C37H78BrN and a molecular weight of 616.94 g/mol. Its IUPAC name is 8,9-diheptyltricosan-8-amine;hydrobromide.

Molecular Properties

Compound Name8,9-diheptyltricosan-8-amine;hydrobromide
PubChem CID173158343
Molecular FormulaC37H78BrN
Molecular Weight616.94 g/mol
Exact Mass615.53
IUPAC Name8,9-diheptyltricosan-8-amine;hydrobromide
SMILESBr.CCCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC
InChIInChI=1S/C37H77N.BrH/c1-5-9-13-17-18-19-20-21-22-23-25-29-33-36(32-28-24-14-10-6-2)37(38,34-30-26-15-11-7-3)35-31-27-16-12-8-4;/h36H,5-35,38H2,1-4H3;1H
InChIKeyATRPGNVRJRYBTA-UHFFFAOYSA-N
XLogP14.05
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds32
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.94
LogP ≤ 514.05
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

7,8-dihexylicosan-7-amine;hydrobromide
CID 173041411
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 8,9-diheptyltricosan-8-amine;hydrobromide?
The IUPAC name of 8,9-diheptyltricosan-8-amine;hydrobromide (CID 173158343) is 8,9-diheptyltricosan-8-amine;hydrobromide.
What is the SMILES notation for 8,9-diheptyltricosan-8-amine;hydrobromide?
The canonical SMILES for 8,9-diheptyltricosan-8-amine;hydrobromide is Br.CCCCCCCCCCCCCCC(CCCCCCC)C(N)(CCCCCCC)CCCCCCC.
What is the InChIKey of 8,9-diheptyltricosan-8-amine;hydrobromide?
The InChIKey is ATRPGNVRJRYBTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H77N.BrH/c1-5-9-13-17-18-19-20-21-22-23-25-29-33-36(32-28-24-14-10-6-2)37(38,34-30-26-15-11-7-3)35-31-27-16-12-8-4;/h36H,5-35,38H2,1-4H3;1H.
What are the key properties of 8,9-diheptyltricosan-8-amine;hydrobromide?
8,9-diheptyltricosan-8-amine;hydrobromide has a molecular weight of 616.94 g/mol, XLogP of 14.05, 32 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-diheptyltricosan-8-amine;hydrobromide is sourced from PubChem (CID 173158343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).