3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate

C16H30F6N3PS2 — CID 11420084

IUPAC3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate
SMILESCCCCN(CCCC)C(=S)SCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C16H30N3S2.F6P/c1-4-6-10-19(11-7-5-2)16(20)21-14-8-9-18-13-12-17(3)15-18;1-7(2,3,4,5)6/h12-13,15H,4-11,14H2,1-3H3;/q+1;-1
InChIKeySECKRCVCEKGCNY-UHFFFAOYSA-N
MW473.53 g/mol
LogP7.01
Rot. Bonds10

About 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate

3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate (PubChem CID 11420084) has the molecular formula C16H30F6N3PS2 and a molecular weight of 473.53 g/mol. Its IUPAC name is 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate.

Molecular Properties

Compound Name3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate
PubChem CID11420084
Molecular FormulaC16H30F6N3PS2
Molecular Weight473.53 g/mol
Exact Mass473.15
IUPAC Name3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate
SMILESCCCCN(CCCC)C(=S)SCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C16H30N3S2.F6P/c1-4-6-10-19(11-7-5-2)16(20)21-14-8-9-18-13-12-17(3)15-18;1-7(2,3,4,5)6/h12-13,15H,4-11,14H2,1-3H3;/q+1;-1
InChIKeySECKRCVCEKGCNY-UHFFFAOYSA-N
XLogP7.01
TPSA12.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.53
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate?
The IUPAC name of 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate (CID 11420084) is 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate.
What is the SMILES notation for 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate?
The canonical SMILES for 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate is CCCCN(CCCC)C(=S)SCCCn1cc[n+](C)c1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate?
The InChIKey is SECKRCVCEKGCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N3S2.F6P/c1-4-6-10-19(11-7-5-2)16(20)21-14-8-9-18-13-12-17(3)15-18;1-7(2,3,4,5)6/h12-13,15H,4-11,14H2,1-3H3;/q+1;-1.
What are the key properties of 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate?
3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate has a molecular weight of 473.53 g/mol, XLogP of 7.01, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylimidazol-3-ium-1-yl)propyl N,N-dibutylcarbamodithioate hexafluorophosphate is sourced from PubChem (CID 11420084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).