2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride

C23H23ClN2S — CID 87331561

IUPAC2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride
SMILESCN(C)c1ccc2[s+]c3ccc(N(C)C)cc3c(-c3ccccc3)c2c1.[Cl-]
InChIInChI=1S/C23H23N2S.ClH/c1-24(2)17-10-12-21-19(14-17)23(16-8-6-5-7-9-16)20-15-18(25(3)4)11-13-22(20)26-21;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyXZXIJMIQGSOGOZ-UHFFFAOYSA-M
MW394.97 g/mol
LogP3.14
Rot. Bonds3

About 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride

2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride (PubChem CID 87331561) has the molecular formula C23H23ClN2S and a molecular weight of 394.97 g/mol. Its IUPAC name is 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride.

Molecular Properties

Compound Name2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride
PubChem CID87331561
Molecular FormulaC23H23ClN2S
Molecular Weight394.97 g/mol
Exact Mass394.13
IUPAC Name2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride
SMILESCN(C)c1ccc2[s+]c3ccc(N(C)C)cc3c(-c3ccccc3)c2c1.[Cl-]
InChIInChI=1S/C23H23N2S.ClH/c1-24(2)17-10-12-21-19(14-17)23(16-8-6-5-7-9-16)20-15-18(25(3)4)11-13-22(20)26-21;/h5-15H,1-4H3;1H/q+1;/p-1
InChIKeyXZXIJMIQGSOGOZ-UHFFFAOYSA-M
XLogP3.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.97
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-N,3-N,6-N,6-N-tetramethyl-9-phenylacridine-3,6-diamine
CID 27795
4-N,4-N-dimethyl-2-phenylbenzene-1,4-diamine
CID 18371357
9-phenylthioxanthen-10-ium perchlorate
CID 146050840
1-N,1-N,3-N,3-N-tetramethyl-5-phenylbenzene-1,3-diamine
CID 102138083
9-(4-methylphenyl)thioxanthen-10-ium
CID 101172768
N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]-N-phenylaniline
CID 148708974
2-N,2-N,6-N,6-N,9,10-hexakis(4-phenylphenyl)anthracene-2,6-diamine
CID 90194161
3-N,3-N,8-N,8-N,5-pentamethyl-6-phenylphenanthridin-5-ium-3,8-diamine bromide
CID 24841152
2-N,6-N-bis(4-methylphenyl)-2-N,6-N,9-triphenyl-10-(4-phenylphenyl)anthracene-2,6-diamine
CID 59766189
N,N-dimethyl-2,3,4,5,6-pentakis-phenylaniline
CID 134309993
N,N-dimethylaniline
CID 70392672
N,N-dimethyl-4-phenyl-3-pyridin-2-ylaniline
CID 139252241

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride?
The IUPAC name of 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride (CID 87331561) is 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride.
What is the SMILES notation for 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride?
The canonical SMILES for 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride is CN(C)c1ccc2[s+]c3ccc(N(C)C)cc3c(-c3ccccc3)c2c1.[Cl-].
What is the InChIKey of 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride?
The InChIKey is XZXIJMIQGSOGOZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H23N2S.ClH/c1-24(2)17-10-12-21-19(14-17)23(16-8-6-5-7-9-16)20-15-18(25(3)4)11-13-22(20)26-21;/h5-15H,1-4H3;1H/q+1;/p-1.
What are the key properties of 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride?
2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride has a molecular weight of 394.97 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,7-N,7-N-tetramethyl-9-phenylthioxanthen-10-ium-2,7-diamine chloride is sourced from PubChem (CID 87331561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).