trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide

C18H34I2N2S2 — CID 19907363

IUPACtrimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide
SMILESC[N+](C)(C)CCCSc1ccc(SCCC[N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C18H34N2S2.2HI/c1-19(2,3)13-7-15-21-17-9-11-18(12-10-17)22-16-8-14-20(4,5)6;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyNDLMPJGAKPMFCM-UHFFFAOYSA-L
MW596.43 g/mol
LogP-1.93
Rot. Bonds10

About trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide

trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide (PubChem CID 19907363) has the molecular formula C18H34I2N2S2 and a molecular weight of 596.43 g/mol. Its IUPAC name is trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide.

Molecular Properties

Compound Nametrimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide
PubChem CID19907363
Molecular FormulaC18H34I2N2S2
Molecular Weight596.43 g/mol
Exact Mass596.03
IUPAC Nametrimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide
SMILESC[N+](C)(C)CCCSc1ccc(SCCC[N+](C)(C)C)cc1.[I-].[I-]
InChIInChI=1S/C18H34N2S2.2HI/c1-19(2,3)13-7-15-21-17-9-11-18(12-10-17)22-16-8-14-20(4,5)6;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2
InChIKeyNDLMPJGAKPMFCM-UHFFFAOYSA-L
XLogP-1.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.43
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide?
The IUPAC name of trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide (CID 19907363) is trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide.
What is the SMILES notation for trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide?
The canonical SMILES for trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide is C[N+](C)(C)CCCSc1ccc(SCCC[N+](C)(C)C)cc1.[I-].[I-].
What is the InChIKey of trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide?
The InChIKey is NDLMPJGAKPMFCM-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H34N2S2.2HI/c1-19(2,3)13-7-15-21-17-9-11-18(12-10-17)22-16-8-14-20(4,5)6;;/h9-12H,7-8,13-16H2,1-6H3;2*1H/q+2;;/p-2.
What are the key properties of trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide?
trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide has a molecular weight of 596.43 g/mol, XLogP of -1.93, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[3-[4-[3-(trimethylazaniumyl)propylsulfanyl]phenyl]sulfanylpropyl]azanium diiodide is sourced from PubChem (CID 19907363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).