[(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate

C21H41ClN2O4 — CID 6433830

IUPAC[(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate
SMILESCC(C)CN(/C=C/C=C/C=[N+](CC(C)C)CC(C)C)CC(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H41N2.ClHO4/c1-18(2)14-22(15-19(3)4)12-10-9-11-13-23(16-20(5)6)17-21(7)8;2-1(3,4)5/h9-13,18-21H,14-17H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIIIDAJOFIHRHPY-UHFFFAOYSA-M
MW421.02 g/mol
LogP0.31
Rot. Bonds11

About [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate

[(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate (PubChem CID 6433830) has the molecular formula C21H41ClN2O4 and a molecular weight of 421.02 g/mol. Its IUPAC name is [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate.

Molecular Properties

Compound Name[(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate
PubChem CID6433830
Molecular FormulaC21H41ClN2O4
Molecular Weight421.02 g/mol
Exact Mass420.28
IUPAC Name[(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate
SMILESCC(C)CN(/C=C/C=C/C=[N+](CC(C)C)CC(C)C)CC(C)C.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H41N2.ClHO4/c1-18(2)14-22(15-19(3)4)12-10-9-11-13-23(16-20(5)6)17-21(7)8;2-1(3,4)5/h9-13,18-21H,14-17H2,1-8H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyIIIDAJOFIHRHPY-UHFFFAOYSA-M
XLogP0.31
TPSA98.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.02
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate?
The IUPAC name of [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate (CID 6433830) is [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate.
What is the SMILES notation for [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate?
The canonical SMILES for [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate is CC(C)CN(/C=C/C=C/C=[N+](CC(C)C)CC(C)C)CC(C)C.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate?
The InChIKey is IIIDAJOFIHRHPY-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H41N2.ClHO4/c1-18(2)14-22(15-19(3)4)12-10-9-11-13-23(16-20(5)6)17-21(7)8;2-1(3,4)5/h9-13,18-21H,14-17H2,1-8H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate?
[(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate has a molecular weight of 421.02 g/mol, XLogP of 0.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-5-[bis(2-methylpropyl)amino]penta-2,4-dienylidene]-bis(2-methylpropyl)azanium perchlorate is sourced from PubChem (CID 6433830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).