(2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium

C11H19F6N2O4S2+ — CID 87649329

IUPAC(2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium
SMILESCCCC(C(C)C(C)(C)N)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F6N2O4S2/c1-5-6-8(7(2)9(3,4)18)19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h7H,5-6,18H2,1-4H3/q+1
InChIKeyZZHHAUXSSWWJJN-UHFFFAOYSA-N
MW421.41 g/mol
LogP2.31
Rot. Bonds6

About (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium

(2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium (PubChem CID 87649329) has the molecular formula C11H19F6N2O4S2+ and a molecular weight of 421.41 g/mol. Its IUPAC name is (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium.

Molecular Properties

Compound Name(2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium
PubChem CID87649329
Molecular FormulaC11H19F6N2O4S2+
Molecular Weight421.41 g/mol
Exact Mass421.07
IUPAC Name(2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium
SMILESCCCC(C(C)C(C)(C)N)=[N+](S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C11H19F6N2O4S2/c1-5-6-8(7(2)9(3,4)18)19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h7H,5-6,18H2,1-4H3/q+1
InChIKeyZZHHAUXSSWWJJN-UHFFFAOYSA-N
XLogP2.31
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium?
The IUPAC name of (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium (CID 87649329) is (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium.
What is the SMILES notation for (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium?
The canonical SMILES for (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium is CCCC(C(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-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium?
The InChIKey is ZZHHAUXSSWWJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F6N2O4S2/c1-5-6-8(7(2)9(3,4)18)19(24(20,21)10(12,13)14)25(22,23)11(15,16)17/h7H,5-6,18H2,1-4H3/q+1.
What are the key properties of (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium?
(2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium has a molecular weight of 421.41 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-2,3-dimethylheptan-4-ylidene)-bis(trifluoromethylsulfonyl)azanium is sourced from PubChem (CID 87649329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).