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

C26H70N3+3 — CID 161260729

IUPACethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium
SMILESCC.CC.CC.CC.CC(C)[N+](C)(C)C.CC=[N+](C(C)C)C(C)C.C[NH2+]C(C)C
InChIInChI=1S/C8H18N.C6H16N.C4H11N.4C2H6/c1-6-9(7(2)3)8(4)5;1-6(2)7(3,4)5;1-4(2)5-3;4*1-2/h6-8H,1-5H3;6H,1-5H3;4-5H,1-3H3;4*1-2H3/q2*+1;;;;;/p+1
InChIKeyVCMXSIDUFQUTAX-UHFFFAOYSA-O
MW424.87 g/mol
LogP6.70
Rot. Bonds4

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

ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium (PubChem CID 161260729) has the molecular formula C26H70N3+3 and a molecular weight of 424.87 g/mol. Its IUPAC name is ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium.

Molecular Properties

Compound Nameethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium
PubChem CID161260729
Molecular FormulaC26H70N3+3
Molecular Weight424.87 g/mol
Exact Mass424.56
IUPAC Nameethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium
SMILESCC.CC.CC.CC.CC(C)[N+](C)(C)C.CC=[N+](C(C)C)C(C)C.C[NH2+]C(C)C
InChIInChI=1S/C8H18N.C6H16N.C4H11N.4C2H6/c1-6-9(7(2)3)8(4)5;1-6(2)7(3,4)5;1-4(2)5-3;4*1-2/h6-8H,1-5H3;6H,1-5H3;4-5H,1-3H3;4*1-2H3/q2*+1;;;;;/p+1
InChIKeyVCMXSIDUFQUTAX-UHFFFAOYSA-O
XLogP6.70
TPSA19.62 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.87
LogP ≤ 56.70
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'}, {'alert_name': 'quaternary_nitrogen_2', '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;trimethyl(propan-2-yl)azanium?
The IUPAC name of ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium (CID 161260729) is ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium.
What is the SMILES notation for ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium?
The canonical SMILES for ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium is CC.CC.CC.CC.CC(C)[N+](C)(C)C.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;trimethyl(propan-2-yl)azanium?
The InChIKey is VCMXSIDUFQUTAX-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H18N.C6H16N.C4H11N.4C2H6/c1-6-9(7(2)3)8(4)5;1-6(2)7(3,4)5;1-4(2)5-3;4*1-2/h6-8H,1-5H3;6H,1-5H3;4-5H,1-3H3;4*1-2H3/q2*+1;;;;;/p+1.
What are the key properties of ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium?
ethane;ethylidene-di(propan-2-yl)azanium;methyl(propan-2-yl)azanium;trimethyl(propan-2-yl)azanium has a molecular weight of 424.87 g/mol, XLogP of 6.70, 4 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;trimethyl(propan-2-yl)azanium is sourced from PubChem (CID 161260729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).