cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium

C21H39N2+ — CID 174071485

IUPACcyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium
SMILESCC(=C/C(C)=[N+](\C)C1CCCCC1)N(C(C)C)C1CCCCC1
InChIInChI=1S/C21H39N2/c1-17(2)23(21-14-10-7-11-15-21)19(4)16-18(3)22(5)20-12-8-6-9-13-20/h16-17,20-21H,6-15H2,1-5H3/q+1
InChIKeySCZGYYNVPFDEMW-UHFFFAOYSA-N
MW319.56 g/mol
LogP5.37
Rot. Bonds5

About cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium

cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium (PubChem CID 174071485) has the molecular formula C21H39N2+ and a molecular weight of 319.56 g/mol. Its IUPAC name is cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium.

Molecular Properties

Compound Namecyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium
PubChem CID174071485
Molecular FormulaC21H39N2+
Molecular Weight319.56 g/mol
Exact Mass319.31
IUPAC Namecyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium
SMILESCC(=C/C(C)=[N+](\C)C1CCCCC1)N(C(C)C)C1CCCCC1
InChIInChI=1S/C21H39N2/c1-17(2)23(21-14-10-7-11-15-21)19(4)16-18(3)22(5)20-12-8-6-9-13-20/h16-17,20-21H,6-15H2,1-5H3/q+1
InChIKeySCZGYYNVPFDEMW-UHFFFAOYSA-N
XLogP5.37
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.56
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium?
The IUPAC name of cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium (CID 174071485) is cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium.
What is the SMILES notation for cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium?
The canonical SMILES for cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium is CC(=C/C(C)=[N+](\C)C1CCCCC1)N(C(C)C)C1CCCCC1.
What is the InChIKey of cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium?
The InChIKey is SCZGYYNVPFDEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39N2/c1-17(2)23(21-14-10-7-11-15-21)19(4)16-18(3)22(5)20-12-8-6-9-13-20/h16-17,20-21H,6-15H2,1-5H3/q+1.
What are the key properties of cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium?
cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium has a molecular weight of 319.56 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[cyclohexyl(propan-2-yl)amino]pent-3-en-2-ylidene]-methylazanium is sourced from PubChem (CID 174071485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).