trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium

C12H30N2S2+2 — CID 7452331

IUPACtrimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium
SMILESC[C@H](CSSC[C@H](C)[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C12H30N2S2/c1-11(13(3,4)5)9-15-16-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2/t11-,12+
InChIKeyWIQFHRDEBXPESV-TXEJJXNPSA-N
MW266.52 g/mol
LogP2.56
Rot. Bonds7

About trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium

trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium (PubChem CID 7452331) has the molecular formula C12H30N2S2+2 and a molecular weight of 266.52 g/mol. Its IUPAC name is trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium
PubChem CID7452331
Molecular FormulaC12H30N2S2+2
Molecular Weight266.52 g/mol
Exact Mass266.18
IUPAC Nametrimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium
SMILESC[C@H](CSSC[C@H](C)[N+](C)(C)C)[N+](C)(C)C
InChIInChI=1S/C12H30N2S2/c1-11(13(3,4)5)9-15-16-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2/t11-,12+
InChIKeyWIQFHRDEBXPESV-TXEJJXNPSA-N
XLogP2.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.52
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-aminopropan-2-yl(trimethyl)azanium
CID 22491691
ethyl(trimethyl)azanium;methane;trimethyl(propan-2-yl)azanium
CID 161494736
1-fluoro-3-[(3-fluoro-2-methylpropyl)disulfanyl]-2-methylpropane
CID 174460167
trimethyl(4-prop-2-enoxybutan-2-yl)azanium
CID 173322121
bis[diethyl(methyl)azaniumyl]methyl-diethyl-methylazanium
CID 59309138
icosan-2-yl(trimethyl)azanium chloride
CID 139396717
decan-2-yl(trimethyl)azanium chloride
CID 174768597
butyl-dimethyl-[2-(trimethylazaniumyl)propyl]azanium
CID 166753728
trimethyl(1-prop-2-enoyloxypropan-2-yl)azanium chloride
CID 87502467
bis[(2S)-butan-2-yl]-dimethylazanium
CID 139205982
triethyl-[1-(trimethylazaniumyl)propan-2-yl]azanium
CID 166895994
trimethyl(1-sulfanylethyl)azanium
CID 12234

Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium?
The IUPAC name of trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium (CID 7452331) is trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium.
What is the SMILES notation for trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium?
The canonical SMILES for trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium is C[C@H](CSSC[C@H](C)[N+](C)(C)C)[N+](C)(C)C.
What is the InChIKey of trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium?
The InChIKey is WIQFHRDEBXPESV-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H30N2S2/c1-11(13(3,4)5)9-15-16-10-12(2)14(6,7)8/h11-12H,9-10H2,1-8H3/q+2/t11-,12+.
What are the key properties of trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium?
trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium has a molecular weight of 266.52 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2S)-1-[[(2R)-2-(trimethylazaniumyl)propyl]disulfanyl]propan-2-yl]azanium is sourced from PubChem (CID 7452331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).