[4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C30H33N2S+ — CID 10529053

IUPAC[4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCc1cc(C)c(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)c(C)c1
InChIInChI=1S/C30H33N2S/c1-20-16-21(2)30(22(3)17-20)25-18-28(23-8-12-26(13-9-23)31(4)5)33-29(19-25)24-10-14-27(15-11-24)32(6)7/h8-19H,1-7H3/q+1
InChIKeyXBRLJACVZXSHFU-UHFFFAOYSA-N
MW453.68 g/mol
LogP6.94
Rot. Bonds3

About [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

[4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 10529053) has the molecular formula C30H33N2S+ and a molecular weight of 453.68 g/mol. Its IUPAC name is [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
PubChem CID10529053
Molecular FormulaC30H33N2S+
Molecular Weight453.68 g/mol
Exact Mass453.24
IUPAC Name[4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
SMILESCc1cc(C)c(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)c(C)c1
InChIInChI=1S/C30H33N2S/c1-20-16-21(2)30(22(3)17-20)25-18-28(23-8-12-26(13-9-23)31(4)5)33-29(19-25)24-10-14-27(15-11-24)32(6)7/h8-19H,1-7H3/q+1
InChIKeyXBRLJACVZXSHFU-UHFFFAOYSA-N
XLogP6.94
TPSA6.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.68
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The IUPAC name of [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 10529053) is [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.
What is the SMILES notation for [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The canonical SMILES for [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is Cc1cc(C)c(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)c(C)c1.
What is the InChIKey of [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
The InChIKey is XBRLJACVZXSHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N2S/c1-20-16-21(2)30(22(3)17-20)25-18-28(23-8-12-26(13-9-23)31(4)5)33-29(19-25)24-10-14-27(15-11-24)32(6)7/h8-19H,1-7H3/q+1.
What are the key properties of [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?
[4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 453.68 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-[4-(dimethylamino)phenyl]-4-(2,4,6-trimethylphenyl)thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 10529053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).