aminomethyl-dimethyl-(3-sulfanylpropyl)azanium

C6H17N2S+ — CID 126665050

IUPACaminomethyl-dimethyl-(3-sulfanylpropyl)azanium
SMILESC[N+](C)(CN)CCCS
InChIInChI=1S/C6H16N2S/c1-8(2,6-7)4-3-5-9/h3-7H2,1-2H3/p+1
InChIKeyLHRCDGOKBVJGLM-UHFFFAOYSA-O
MW149.28 g/mol
LogP0.30
Rot. Bonds4

About aminomethyl-dimethyl-(3-sulfanylpropyl)azanium

aminomethyl-dimethyl-(3-sulfanylpropyl)azanium (PubChem CID 126665050) has the molecular formula C6H17N2S+ and a molecular weight of 149.28 g/mol. Its IUPAC name is aminomethyl-dimethyl-(3-sulfanylpropyl)azanium.

Molecular Properties

Compound Nameaminomethyl-dimethyl-(3-sulfanylpropyl)azanium
PubChem CID126665050
Molecular FormulaC6H17N2S+
Molecular Weight149.28 g/mol
Exact Mass149.11
IUPAC Nameaminomethyl-dimethyl-(3-sulfanylpropyl)azanium
SMILESC[N+](C)(CN)CCCS
InChIInChI=1S/C6H16N2S/c1-8(2,6-7)4-3-5-9/h3-7H2,1-2H3/p+1
InChIKeyLHRCDGOKBVJGLM-UHFFFAOYSA-O
XLogP0.30
TPSA26.02 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.28
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of aminomethyl-dimethyl-(3-sulfanylpropyl)azanium?
The IUPAC name of aminomethyl-dimethyl-(3-sulfanylpropyl)azanium (CID 126665050) is aminomethyl-dimethyl-(3-sulfanylpropyl)azanium.
What is the SMILES notation for aminomethyl-dimethyl-(3-sulfanylpropyl)azanium?
The canonical SMILES for aminomethyl-dimethyl-(3-sulfanylpropyl)azanium is C[N+](C)(CN)CCCS.
What is the InChIKey of aminomethyl-dimethyl-(3-sulfanylpropyl)azanium?
The InChIKey is LHRCDGOKBVJGLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H16N2S/c1-8(2,6-7)4-3-5-9/h3-7H2,1-2H3/p+1.
What are the key properties of aminomethyl-dimethyl-(3-sulfanylpropyl)azanium?
aminomethyl-dimethyl-(3-sulfanylpropyl)azanium has a molecular weight of 149.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for aminomethyl-dimethyl-(3-sulfanylpropyl)azanium is sourced from PubChem (CID 126665050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).