5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide

C9H23BrN2S — CID 126665061

IUPAC5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide
SMILESC[N+](C)(CCS)CCCCCN.[Br-]
InChIInChI=1S/C9H22N2S.BrH/c1-11(2,8-9-12)7-5-3-4-6-10;/h3-10H2,1-2H3;1H
InChIKeyZRRFJXNAIOTWGM-UHFFFAOYSA-N
MW271.27 g/mol
LogP-1.87
Rot. Bonds7

About 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide

5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide (PubChem CID 126665061) has the molecular formula C9H23BrN2S and a molecular weight of 271.27 g/mol. Its IUPAC name is 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide.

Molecular Properties

Compound Name5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide
PubChem CID126665061
Molecular FormulaC9H23BrN2S
Molecular Weight271.27 g/mol
Exact Mass270.08
IUPAC Name5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide
SMILESC[N+](C)(CCS)CCCCCN.[Br-]
InChIInChI=1S/C9H22N2S.BrH/c1-11(2,8-9-12)7-5-3-4-6-10;/h3-10H2,1-2H3;1H
InChIKeyZRRFJXNAIOTWGM-UHFFFAOYSA-N
XLogP-1.87
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-1.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-aminopropyl-heptadecyl-dimethylazanium
CID 142713048
14-aminotetradecyl(trimethyl)azanium
CID 155769967
17-aminoheptadecyl(trimethyl)azanium
CID 155769924
19-aminononadecyl(trimethyl)azanium
CID 155769982
bis(3-aminopropyl)-dimethylazanium;chloride;dihydrochloride
CID 86656190
15-aminopentadecyl(trimethyl)azanium
CID 155769921
aminomethyl-dimethyl-(3-sulfanylpropyl)azanium
CID 126665050
12-aminododecyl(trimethyl)azanium;azane;hydrate
CID 174892223
33-aminotritriacontane-1-thiol
CID 87682293
6-aminohexane-1-thiol
CID 12841471
6-[dimethyl(octadecyl)azaniumyl]hexyl-hexyl-dimethylazanium dibromide
CID 175685910
pentane-1,5-diamine;tantalum
CID 159829635

Frequently Asked Questions

What is the IUPAC name of 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide?
The IUPAC name of 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide (CID 126665061) is 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide.
What is the SMILES notation for 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide?
The canonical SMILES for 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide is C[N+](C)(CCS)CCCCCN.[Br-].
What is the InChIKey of 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide?
The InChIKey is ZRRFJXNAIOTWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2S.BrH/c1-11(2,8-9-12)7-5-3-4-6-10;/h3-10H2,1-2H3;1H.
What are the key properties of 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide?
5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide has a molecular weight of 271.27 g/mol, XLogP of -1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminopentyl-dimethyl-(2-sulfanylethyl)azanium bromide is sourced from PubChem (CID 126665061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).