2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium

C11H19F6N2O4S2+ — CID 90188873

IUPAC2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium
SMILESCCCCC(C)C(C)(C)N=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F6N2O4S2/c1-5-6-7-8(2)9(3,4)18-19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h8H,5-7H2,1-4H3/q+1
InChIKeyPCKPBHSOALIGAA-UHFFFAOYSA-N
MW421.41 g/mol
LogP3.76
Rot. Bonds7

About 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium

2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium (PubChem CID 90188873) has the molecular formula C11H19F6N2O4S2+ and a molecular weight of 421.41 g/mol. Its IUPAC name is 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium
PubChem CID90188873
Molecular FormulaC11H19F6N2O4S2+
Molecular Weight421.41 g/mol
Exact Mass421.07
IUPAC Name2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium
SMILESCCCCC(C)C(C)(C)N=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F6N2O4S2/c1-5-6-7-8(2)9(3,4)18-19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h8H,5-7H2,1-4H3/q+1
InChIKeyPCKPBHSOALIGAA-UHFFFAOYSA-N
XLogP3.76
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium (CID 90188873) is 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium is CCCCC(C)C(C)(C)N=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is PCKPBHSOALIGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F6N2O4S2/c1-5-6-7-8(2)9(3,4)18-19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h8H,5-7H2,1-4H3/q+1.
What are the key properties of 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium?
2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 421.41 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylheptan-2-ylimino-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 90188873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).