[2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium

C14H32N2S2+2 — CID 3752579

IUPAC[2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium
SMILESCC(C)([SH2+])CN1CCCN(CC(C)(C)[SH2+])CCC1
InChIInChI=1S/C14H30N2S2/c1-13(2,17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)18/h17-18H,5-12H2,1-4H3/p+2
InChIKeyUUAYHWGAAHSSHG-UHFFFAOYSA-P
MW292.56 g/mol
LogP0.96
Rot. Bonds4

About [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium

[2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium (PubChem CID 3752579) has the molecular formula C14H32N2S2+2 and a molecular weight of 292.56 g/mol. Its IUPAC name is [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium.

Molecular Properties

Compound Name[2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium
PubChem CID3752579
Molecular FormulaC14H32N2S2+2
Molecular Weight292.56 g/mol
Exact Mass292.20
IUPAC Name[2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium
SMILESCC(C)([SH2+])CN1CCCN(CC(C)(C)[SH2+])CCC1
InChIInChI=1S/C14H30N2S2/c1-13(2,17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)18/h17-18H,5-12H2,1-4H3/p+2
InChIKeyUUAYHWGAAHSSHG-UHFFFAOYSA-P
XLogP0.96
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.56
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium?
The IUPAC name of [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium (CID 3752579) is [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium.
What is the SMILES notation for [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium?
The canonical SMILES for [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium is CC(C)([SH2+])CN1CCCN(CC(C)(C)[SH2+])CCC1.
What is the InChIKey of [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium?
The InChIKey is UUAYHWGAAHSSHG-UHFFFAOYSA-P. The full InChI is InChI=1S/C14H30N2S2/c1-13(2,17)11-15-7-5-9-16(10-6-8-15)12-14(3,4)18/h17-18H,5-12H2,1-4H3/p+2.
What are the key properties of [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium?
[2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium has a molecular weight of 292.56 g/mol, XLogP of 0.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium is sourced from PubChem (CID 3752579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).