ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium

C20H54N2+2 — CID 162123103

IUPACethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium
SMILESCC.CC.CC.CC.CC=[N+](C(C)C)C(C)C.C[NH2+]C(C)C
InChIInChI=1S/C8H18N.C4H11N.4C2H6/c1-6-9(7(2)3)8(4)5;1-4(2)5-3;4*1-2/h6-8H,1-5H3;4-5H,1-3H3;4*1-2H3/q+1;;;;;/p+1
InChIKeyZHRAYSQWOBTIPC-UHFFFAOYSA-O
MW322.67 g/mol
LogP5.60
Rot. Bonds3

About ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium

ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium (PubChem CID 162123103) has the molecular formula C20H54N2+2 and a molecular weight of 322.67 g/mol. Its IUPAC name is ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium.

Molecular Properties

Compound Nameethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium
PubChem CID162123103
Molecular FormulaC20H54N2+2
Molecular Weight322.67 g/mol
Exact Mass322.43
IUPAC Nameethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium
SMILESCC.CC.CC.CC.CC=[N+](C(C)C)C(C)C.C[NH2+]C(C)C
InChIInChI=1S/C8H18N.C4H11N.4C2H6/c1-6-9(7(2)3)8(4)5;1-4(2)5-3;4*1-2/h6-8H,1-5H3;4-5H,1-3H3;4*1-2H3/q+1;;;;;/p+1
InChIKeyZHRAYSQWOBTIPC-UHFFFAOYSA-O
XLogP5.60
TPSA19.62 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.67
LogP ≤ 55.60
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 ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium?
The IUPAC name of ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium (CID 162123103) is ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium.
What is the SMILES notation for ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium?
The canonical SMILES for ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium is CC.CC.CC.CC.CC=[N+](C(C)C)C(C)C.C[NH2+]C(C)C.
What is the InChIKey of ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium?
The InChIKey is ZHRAYSQWOBTIPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N.C4H11N.4C2H6/c1-6-9(7(2)3)8(4)5;1-4(2)5-3;4*1-2/h6-8H,1-5H3;4-5H,1-3H3;4*1-2H3/q+1;;;;;/p+1.
What are the key properties of ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium?
ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium has a molecular weight of 322.67 g/mol, XLogP of 5.60, 3 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium is sourced from PubChem (CID 162123103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).