di(octadecanoyl)azanium bromide

C36H72BrNO2 — CID 141010029

IUPACdi(octadecanoyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)[NH2+]C(=O)CCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C36H71NO2.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(38)37-36(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-34H2,1-2H3,(H,37,38,39);1H
InChIKeyJKYSXRCMJWCYQG-UHFFFAOYSA-N
MW630.88 g/mol
LogP8.13
Rot. Bonds32

About di(octadecanoyl)azanium bromide

di(octadecanoyl)azanium bromide (PubChem CID 141010029) has the molecular formula C36H72BrNO2 and a molecular weight of 630.88 g/mol. Its IUPAC name is di(octadecanoyl)azanium bromide.

Molecular Properties

Compound Namedi(octadecanoyl)azanium bromide
PubChem CID141010029
Molecular FormulaC36H72BrNO2
Molecular Weight630.88 g/mol
Exact Mass629.47
IUPAC Namedi(octadecanoyl)azanium bromide
SMILESCCCCCCCCCCCCCCCCCC(=O)[NH2+]C(=O)CCCCCCCCCCCCCCCCC.[Br-]
InChIInChI=1S/C36H71NO2.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(38)37-36(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-34H2,1-2H3,(H,37,38,39);1H
InChIKeyJKYSXRCMJWCYQG-UHFFFAOYSA-N
XLogP8.13
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.88
LogP ≤ 58.13
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

nonanoyl(sulfanyl)azanium
CID 173416347
nonanoyl(sulfanyloxy)azanium
CID 173416365
octadecane-9,10-dione
CID 10902085
pentacosane-7,19-dione
CID 139254510
nonatriacontane-16,17-dione
CID 175447711
nonadecan-7-one
CID 12913434
pentadecan-8-one
CID 13162
tricosan-12-one
CID 10888
nonatriacontane-8,29-dione
CID 150237018
octacosan-8-one
CID 86052342
pentacosan-7-one
CID 54551687
(813C)octadecanoic acid
CID 171379166

Frequently Asked Questions

What is the IUPAC name of di(octadecanoyl)azanium bromide?
The IUPAC name of di(octadecanoyl)azanium bromide (CID 141010029) is di(octadecanoyl)azanium bromide.
What is the SMILES notation for di(octadecanoyl)azanium bromide?
The canonical SMILES for di(octadecanoyl)azanium bromide is CCCCCCCCCCCCCCCCCC(=O)[NH2+]C(=O)CCCCCCCCCCCCCCCCC.[Br-].
What is the InChIKey of di(octadecanoyl)azanium bromide?
The InChIKey is JKYSXRCMJWCYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H71NO2.BrH/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(38)37-36(39)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h3-34H2,1-2H3,(H,37,38,39);1H.
What are the key properties of di(octadecanoyl)azanium bromide?
di(octadecanoyl)azanium bromide has a molecular weight of 630.88 g/mol, XLogP of 8.13, 32 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for di(octadecanoyl)azanium bromide is sourced from PubChem (CID 141010029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).