di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium

C17H42N2+2 — CID 158459253

IUPACdi(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium
SMILESC.C.CC(C)=[N+](C(C)C)C(C)C.CC(C)=[NH+]C(C)C
InChIInChI=1S/C9H20N.C6H13N.2CH4/c1-7(2)10(8(3)4)9(5)6;1-5(2)7-6(3)4;;/h7-8H,1-6H3;5H,1-4H3;2*1H4/q+1;;;/p+1
InChIKeyAGSXQYJRMYERKJ-UHFFFAOYSA-O
MW274.54 g/mol
LogP3.52
Rot. Bonds3

About di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium

di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium (PubChem CID 158459253) has the molecular formula C17H42N2+2 and a molecular weight of 274.54 g/mol. Its IUPAC name is di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium.

Molecular Properties

Compound Namedi(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium
PubChem CID158459253
Molecular FormulaC17H42N2+2
Molecular Weight274.54 g/mol
Exact Mass274.33
IUPAC Namedi(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium
SMILESC.C.CC(C)=[N+](C(C)C)C(C)C.CC(C)=[NH+]C(C)C
InChIInChI=1S/C9H20N.C6H13N.2CH4/c1-7(2)10(8(3)4)9(5)6;1-5(2)7-6(3)4;;/h7-8H,1-6H3;5H,1-4H3;2*1H4/q+1;;;/p+1
InChIKeyAGSXQYJRMYERKJ-UHFFFAOYSA-O
XLogP3.52
TPSA16.98 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.54
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium?
The IUPAC name of di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium (CID 158459253) is di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium.
What is the SMILES notation for di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium?
The canonical SMILES for di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium is C.C.CC(C)=[N+](C(C)C)C(C)C.CC(C)=[NH+]C(C)C.
What is the InChIKey of di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium?
The InChIKey is AGSXQYJRMYERKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H20N.C6H13N.2CH4/c1-7(2)10(8(3)4)9(5)6;1-5(2)7-6(3)4;;/h7-8H,1-6H3;5H,1-4H3;2*1H4/q+1;;;/p+1.
What are the key properties of di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium?
di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium has a molecular weight of 274.54 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)-propan-2-ylideneazanium;methane;propan-2-yl(propan-2-ylidene)azanium is sourced from PubChem (CID 158459253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).