[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium

C25H38NS+ — CID 20551513

IUPAC[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium
SMILESCCC[N+](CCC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C25H38NS/c1-9-15-26(16-10-2)21-13-11-19(12-14-21)20-17-22(24(3,4)5)27-23(18-20)25(6,7)8/h11-14,17-18H,9-10,15-16H2,1-8H3/q+1
InChIKeyJHCKPNZBRZOMHJ-UHFFFAOYSA-N
MW384.65 g/mol
LogP7.29
Rot. Bonds4

About [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium

[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium (PubChem CID 20551513) has the molecular formula C25H38NS+ and a molecular weight of 384.65 g/mol. Its IUPAC name is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium.

Molecular Properties

Compound Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium
PubChem CID20551513
Molecular FormulaC25H38NS+
Molecular Weight384.65 g/mol
Exact Mass384.27
IUPAC Name[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium
SMILESCCC[N+](CCC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1
InChIInChI=1S/C25H38NS/c1-9-15-26(16-10-2)21-13-11-19(12-14-21)20-17-22(24(3,4)5)27-23(18-20)25(6,7)8/h11-14,17-18H,9-10,15-16H2,1-8H3/q+1
InChIKeyJHCKPNZBRZOMHJ-UHFFFAOYSA-N
XLogP7.29
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.65
LogP ≤ 57.29
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 [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium?
The IUPAC name of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium (CID 20551513) is [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium.
What is the SMILES notation for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium?
The canonical SMILES for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium is CCC[N+](CCC)=C1C=CC(=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.
What is the InChIKey of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium?
The InChIKey is JHCKPNZBRZOMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38NS/c1-9-15-26(16-10-2)21-13-11-19(12-14-21)20-17-22(24(3,4)5)27-23(18-20)25(6,7)8/h11-14,17-18H,9-10,15-16H2,1-8H3/q+1.
What are the key properties of [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium?
[4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium has a molecular weight of 384.65 g/mol, XLogP of 7.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-ditert-butylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]-dipropylazanium is sourced from PubChem (CID 20551513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).