trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium

C12H29N2S+ — CID 91466944

IUPACtrimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium
SMILESCNC(C)(C)CCSCCC[N+](C)(C)C
InChIInChI=1S/C12H29N2S/c1-12(2,13-3)8-11-15-10-7-9-14(4,5)6/h13H,7-11H2,1-6H3/q+1
InChIKeyPIDVWZWZRYSGLQ-UHFFFAOYSA-N
MW233.44 g/mol
LogP2.20
Rot. Bonds8

About trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium

trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium (PubChem CID 91466944) has the molecular formula C12H29N2S+ and a molecular weight of 233.44 g/mol. Its IUPAC name is trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium.

Molecular Properties

Compound Nametrimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium
PubChem CID91466944
Molecular FormulaC12H29N2S+
Molecular Weight233.44 g/mol
Exact Mass233.20
IUPAC Nametrimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium
SMILESCNC(C)(C)CCSCCC[N+](C)(C)C
InChIInChI=1S/C12H29N2S/c1-12(2,13-3)8-11-15-10-7-9-14(4,5)6/h13H,7-11H2,1-6H3/q+1
InChIKeyPIDVWZWZRYSGLQ-UHFFFAOYSA-N
XLogP2.20
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
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'}

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Related Compounds

1-ethylsulfanyl-3-methyl-N-propan-2-ylbutan-2-amine
CID 21576654
13-Methyl-1,11-dithia-4,8-diazacyclotetradecan-13-amine
CID 90806516
N-[[5-[(tert-butylamino)methyl]-1,4-dithian-2-yl]methyl]-2-methylpropan-2-amine
CID 11666450
N-[2-[2-(tert-butylamino)ethylsulfanyl]ethyl]-2-methylpropan-2-amine
CID 13318918
N-(2-tert-butylsulfanylethyl)-2-methylpropan-2-amine
CID 20760260
3-[3-(Dimethylamino)propylsulfanyl]propan-1-amine
CID 23422479
2-methyl-N-(3-methylsulfanylpropyl)propan-2-amine
CID 28608496
N-(2-ethylsulfanylethyl)-2-methylpropan-2-amine
CID 57957332
N,2,3-trimethyl-3-methylsulfanylbutan-2-amine
CID 58112253
3-methyl-N-propan-2-yl-1-propan-2-ylsulfanylbutan-2-amine
CID 59174849
N-(3-tert-butylsulfanylpropyl)-2-methylpropan-2-amine
CID 61385647
2-methyl-N-(2-propylsulfanylethyl)propan-2-amine
CID 61385676

Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium?
The IUPAC name of trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium (CID 91466944) is trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium.
What is the SMILES notation for trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium?
The canonical SMILES for trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium is CNC(C)(C)CCSCCC[N+](C)(C)C.
What is the InChIKey of trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium?
The InChIKey is PIDVWZWZRYSGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H29N2S/c1-12(2,13-3)8-11-15-10-7-9-14(4,5)6/h13H,7-11H2,1-6H3/q+1.
What are the key properties of trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium?
trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium has a molecular weight of 233.44 g/mol, XLogP of 2.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[3-methyl-3-(methylamino)butyl]sulfanylpropyl]azanium is sourced from PubChem (CID 91466944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).