dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate

C23H20ClN3O4S — CID 20531380

IUPACdimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
SMILESC[N+](C)=C1C=CC(=C2C=C(c3ccccc3)SC(c3ncccn3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H20N3S.ClHO4/c1-26(2)20-11-9-17(10-12-20)19-15-21(18-7-4-3-5-8-18)27-22(16-19)23-24-13-6-14-25-23;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXYVSRAAZGMACKM-UHFFFAOYSA-M
MW469.95 g/mol
LogP-0.01
Rot. Bonds2

About dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate

dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate (PubChem CID 20531380) has the molecular formula C23H20ClN3O4S and a molecular weight of 469.95 g/mol. Its IUPAC name is dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate.

Molecular Properties

Compound Namedimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
PubChem CID20531380
Molecular FormulaC23H20ClN3O4S
Molecular Weight469.95 g/mol
Exact Mass469.09
IUPAC Namedimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate
SMILESC[N+](C)=C1C=CC(=C2C=C(c3ccccc3)SC(c3ncccn3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C23H20N3S.ClHO4/c1-26(2)20-11-9-17(10-12-20)19-15-21(18-7-4-3-5-8-18)27-22(16-19)23-24-13-6-14-25-23;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1
InChIKeyXYVSRAAZGMACKM-UHFFFAOYSA-M
XLogP-0.01
TPSA121.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.95
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
The IUPAC name of dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate (CID 20531380) is dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate.
What is the SMILES notation for dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
The canonical SMILES for dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate is C[N+](C)=C1C=CC(=C2C=C(c3ccccc3)SC(c3ncccn3)=C2)C=C1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
The InChIKey is XYVSRAAZGMACKM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N3S.ClHO4/c1-26(2)20-11-9-17(10-12-20)19-15-21(18-7-4-3-5-8-18)27-22(16-19)23-24-13-6-14-25-23;2-1(3,4)5/h3-16H,1-2H3;(H,2,3,4,5)/q+1;/p-1.
What are the key properties of dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate?
dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate has a molecular weight of 469.95 g/mol, XLogP of -0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-(2-phenyl-6-pyrimidin-2-ylthiopyran-4-ylidene)cyclohexa-2,5-dien-1-ylidene]azanium perchlorate is sourced from PubChem (CID 20531380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).