2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide

C6H17Br2N3S — CID 28898

IUPAC2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCSC(N)=[NH2+].[Br-].[Br-]
InChIInChI=1S/C6H16N3S.2BrH/c1-9(2,3)4-5-10-6(7)8;;/h4-5H2,1-3H3,(H3,7,8);2*1H/q+1;;/p-1
InChIKeyDRCFNKMWMBPEJV-UHFFFAOYSA-M
MW323.10 g/mol
LogP-7.49
Rot. Bonds3

About 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide

2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide (PubChem CID 28898) has the molecular formula C6H17Br2N3S and a molecular weight of 323.10 g/mol. Its IUPAC name is 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide.

Molecular Properties

Compound Name2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide
PubChem CID28898
Molecular FormulaC6H17Br2N3S
Molecular Weight323.10 g/mol
Exact Mass320.95
IUPAC Name2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide
SMILESC[N+](C)(C)CCSC(N)=[NH2+].[Br-].[Br-]
InChIInChI=1S/C6H16N3S.2BrH/c1-9(2,3)4-5-10-6(7)8;;/h4-5H2,1-3H3,(H3,7,8);2*1H/q+1;;/p-1
InChIKeyDRCFNKMWMBPEJV-UHFFFAOYSA-M
XLogP-7.49
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.10
LogP ≤ 5-7.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide?
The IUPAC name of 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide (CID 28898) is 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide.
What is the SMILES notation for 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide?
The canonical SMILES for 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide is C[N+](C)(C)CCSC(N)=[NH2+].[Br-].[Br-].
What is the InChIKey of 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide?
The InChIKey is DRCFNKMWMBPEJV-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H16N3S.2BrH/c1-9(2,3)4-5-10-6(7)8;;/h4-5H2,1-3H3,(H3,7,8);2*1H/q+1;;/p-1.
What are the key properties of 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide?
2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide has a molecular weight of 323.10 g/mol, XLogP of -7.49, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino(azaniumylidene)methyl]sulfanylethyl-trimethylazanium dibromide is sourced from PubChem (CID 28898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).