heptylazanium bromide

C7H18BrN — CID 18702444

IUPACheptylazanium bromide
SMILESCCCCCCC[NH3+].[Br-]
InChIInChI=1S/C7H17N.BrH/c1-2-3-4-5-6-7-8;/h2-8H2,1H3;1H
InChIKeyJPWGUOFOCAZONZ-UHFFFAOYSA-N
MW196.13 g/mol
LogP-1.80
Rot. Bonds5

About heptylazanium bromide

heptylazanium bromide (PubChem CID 18702444) has the molecular formula C7H18BrN and a molecular weight of 196.13 g/mol. Its IUPAC name is heptylazanium bromide.

Molecular Properties

Compound Nameheptylazanium bromide
PubChem CID18702444
Molecular FormulaC7H18BrN
Molecular Weight196.13 g/mol
Exact Mass195.06
IUPAC Nameheptylazanium bromide
SMILESCCCCCCC[NH3+].[Br-]
InChIInChI=1S/C7H17N.BrH/c1-2-3-4-5-6-7-8;/h2-8H2,1H3;1H
InChIKeyJPWGUOFOCAZONZ-UHFFFAOYSA-N
XLogP-1.80
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-1.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of heptylazanium bromide?
The IUPAC name of heptylazanium bromide (CID 18702444) is heptylazanium bromide.
What is the SMILES notation for heptylazanium bromide?
The canonical SMILES for heptylazanium bromide is CCCCCCC[NH3+].[Br-].
What is the InChIKey of heptylazanium bromide?
The InChIKey is JPWGUOFOCAZONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.BrH/c1-2-3-4-5-6-7-8;/h2-8H2,1H3;1H.
What are the key properties of heptylazanium bromide?
heptylazanium bromide has a molecular weight of 196.13 g/mol, XLogP of -1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for heptylazanium bromide is sourced from PubChem (CID 18702444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).