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

C29H32ClN3S — CID 10390844

IUPAC[4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)cc1.[Cl-]
InChIInChI=1S/C29H32N3S.ClH/c1-30(2)25-13-7-21(8-14-25)24-19-28(22-9-15-26(16-10-22)31(3)4)33-29(20-24)23-11-17-27(18-12-23)32(5)6;/h7-20H,1-6H3;1H/q+1;/p-1
InChIKeySHVCQMPPZQKXGB-UHFFFAOYSA-M
MW490.12 g/mol
LogP3.09
Rot. Bonds4

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

[4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (PubChem CID 10390844) has the molecular formula C29H32ClN3S and a molecular weight of 490.12 g/mol. Its IUPAC name is [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.

Molecular Properties

Compound Name[4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
PubChem CID10390844
Molecular FormulaC29H32ClN3S
Molecular Weight490.12 g/mol
Exact Mass489.20
IUPAC Name[4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
SMILESCN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)cc1.[Cl-]
InChIInChI=1S/C29H32N3S.ClH/c1-30(2)25-13-7-21(8-14-25)24-19-28(22-9-15-26(16-10-22)31(3)4)33-29(20-24)23-11-17-27(18-12-23)32(5)6;/h7-20H,1-6H3;1H/q+1;/p-1
InChIKeySHVCQMPPZQKXGB-UHFFFAOYSA-M
XLogP3.09
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.12
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The IUPAC name of [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride (CID 10390844) is [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride.
What is the SMILES notation for [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The canonical SMILES for [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is CN(C)c1ccc(C2=CC(=C3C=CC(=[N+](C)C)C=C3)SC(c3ccc(N(C)C)cc3)=C2)cc1.[Cl-].
What is the InChIKey of [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
The InChIKey is SHVCQMPPZQKXGB-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H32N3S.ClH/c1-30(2)25-13-7-21(8-14-25)24-19-28(22-9-15-26(16-10-22)31(3)4)33-29(20-24)23-11-17-27(18-12-23)32(5)6;/h7-20H,1-6H3;1H/q+1;/p-1.
What are the key properties of [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride?
[4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride has a molecular weight of 490.12 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,6-bis[4-(dimethylamino)phenyl]thiopyran-2-ylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride is sourced from PubChem (CID 10390844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).