13-oxotridecylazanium bromide

C13H28BrNO — CID 177225958

IUPAC13-oxotridecylazanium bromide
SMILES[Br-].[NH3+]CCCCCCCCCCCCC=O
InChIInChI=1S/C13H27NO.BrH/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;/h13H,1-12,14H2;1H
InChIKeyDNLOIRDGQVNWLG-UHFFFAOYSA-N
MW294.28 g/mol
LogP-0.28
Rot. Bonds12

About 13-oxotridecylazanium bromide

13-oxotridecylazanium bromide (PubChem CID 177225958) has the molecular formula C13H28BrNO and a molecular weight of 294.28 g/mol. Its IUPAC name is 13-oxotridecylazanium bromide.

Molecular Properties

Compound Name13-oxotridecylazanium bromide
PubChem CID177225958
Molecular FormulaC13H28BrNO
Molecular Weight294.28 g/mol
Exact Mass293.14
IUPAC Name13-oxotridecylazanium bromide
SMILES[Br-].[NH3+]CCCCCCCCCCCCC=O
InChIInChI=1S/C13H27NO.BrH/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;/h13H,1-12,14H2;1H
InChIKeyDNLOIRDGQVNWLG-UHFFFAOYSA-N
XLogP-0.28
TPSA44.71 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pentadecanedial
CID 22887412
12-fluorododecanal
CID 24837741
25-hydroxypentacosanal
CID 90897330
henicos-20-enal
CID 14559831
9-silylnonanal
CID 123563301
decanal;decane
CID 157361056
34-hydroxytetratriacontanal
CID 123873694
10-silyldecanal
CID 123679175
17-hydroxyheptadecanal
CID 134210784
6-fluorohexanal
CID 9769
tridec-12-enal
CID 57284057
hydron;pentanedial
CID 87858118

Frequently Asked Questions

What is the IUPAC name of 13-oxotridecylazanium bromide?
The IUPAC name of 13-oxotridecylazanium bromide (CID 177225958) is 13-oxotridecylazanium bromide.
What is the SMILES notation for 13-oxotridecylazanium bromide?
The canonical SMILES for 13-oxotridecylazanium bromide is [Br-].[NH3+]CCCCCCCCCCCCC=O.
What is the InChIKey of 13-oxotridecylazanium bromide?
The InChIKey is DNLOIRDGQVNWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO.BrH/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;/h13H,1-12,14H2;1H.
What are the key properties of 13-oxotridecylazanium bromide?
13-oxotridecylazanium bromide has a molecular weight of 294.28 g/mol, XLogP of -0.28, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-oxotridecylazanium bromide is sourced from PubChem (CID 177225958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).