bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium

C10H18F6N2O4S2 — CID 87458051

IUPACbis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium
SMILESCCCCC1CC[NH2+]C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H17N.C2F6NO4S2/c1-2-3-4-8-5-6-9-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9H,2-7H2,1H3;/q;-1/p+1
InChIKeyINSKRMDYTHCZMZ-UHFFFAOYSA-O
MW408.39 g/mol
LogP1.82
Rot. Bonds5

About bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium

bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium (PubChem CID 87458051) has the molecular formula C10H18F6N2O4S2 and a molecular weight of 408.39 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium
PubChem CID87458051
Molecular FormulaC10H18F6N2O4S2
Molecular Weight408.39 g/mol
Exact Mass408.06
IUPAC Namebis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium
SMILESCCCCC1CC[NH2+]C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8H17N.C2F6NO4S2/c1-2-3-4-8-5-6-9-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9H,2-7H2,1H3;/q;-1/p+1
InChIKeyINSKRMDYTHCZMZ-UHFFFAOYSA-O
XLogP1.82
TPSA98.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium (CID 87458051) is bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium is CCCCC1CC[NH2+]C1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium?
The InChIKey is INSKRMDYTHCZMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H17N.C2F6NO4S2/c1-2-3-4-8-5-6-9-7-8;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h8-9H,2-7H2,1H3;/q;-1/p+1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium?
bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium has a molecular weight of 408.39 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;3-butylpyrrolidin-1-ium is sourced from PubChem (CID 87458051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).