10-methyl-9-thianthren-2-ylacridin-10-ium

C26H18NS2+ — CID 100998673

IUPAC10-methyl-9-thianthren-2-ylacridin-10-ium
SMILESC[n+]1c2ccccc2c(-c2ccc3c(c2)Sc2ccccc2S3)c2ccccc21
InChIInChI=1S/C26H18NS2/c1-27-20-10-4-2-8-18(20)26(19-9-3-5-11-21(19)27)17-14-15-24-25(16-17)29-23-13-7-6-12-22(23)28-24/h2-16H,1H3/q+1
InChIKeyLXVSENSLQOLTRS-UHFFFAOYSA-N
MW408.57 g/mol
LogP7.10
Rot. Bonds1

About 10-methyl-9-thianthren-2-ylacridin-10-ium

10-methyl-9-thianthren-2-ylacridin-10-ium (PubChem CID 100998673) has the molecular formula C26H18NS2+ and a molecular weight of 408.57 g/mol. Its IUPAC name is 10-methyl-9-thianthren-2-ylacridin-10-ium.

Molecular Properties

Compound Name10-methyl-9-thianthren-2-ylacridin-10-ium
PubChem CID100998673
Molecular FormulaC26H18NS2+
Molecular Weight408.57 g/mol
Exact Mass408.09
IUPAC Name10-methyl-9-thianthren-2-ylacridin-10-ium
SMILESC[n+]1c2ccccc2c(-c2ccc3c(c2)Sc2ccccc2S3)c2ccccc21
InChIInChI=1S/C26H18NS2/c1-27-20-10-4-2-8-18(20)26(19-9-3-5-11-21(19)27)17-14-15-24-25(16-17)29-23-13-7-6-12-22(23)28-24/h2-16H,1H3/q+1
InChIKeyLXVSENSLQOLTRS-UHFFFAOYSA-N
XLogP7.10
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.57
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-anthracen-9-ylthianthrene
CID 132527057
2-(4-triphenylen-2-ylphenyl)thianthrene
CID 129224061
2-[4-(7-phenyltriphenylen-2-yl)phenyl]thianthrene
CID 88923210
10-methyl-9-(3-nitrophenyl)acridin-10-ium iodide
CID 164611367
1-[4-(10-methylacridin-10-ium-9-yl)phenyl]ethanone tetrafluoroborate
CID 163206272
9-acridin-10-ium-9-yl-10-methylacridin-10-ium
CID 143723740
10-methyl-9-(4-nitrophenyl)acridin-10-ium tetrafluoroborate
CID 164677656
2-(2-nitronaphthalen-1-yl)thianthrene
CID 145442067
N,N-dimethyl-1-(10-methyl-9-phenylacridin-10-ium-3-yl)oxymethanamine bromide
CID 138492571
2-thianthren-2-ylfuran
CID 19906719
8,8-dimethyl-10-(10-phenylanthracen-9-yl)indeno[1,2-a]thianthrene
CID 118081185
3,5-dimethyl-2-(10-methylacridin-10-ium-9-yl)phenol
CID 154709083

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-thianthren-2-ylacridin-10-ium?
The IUPAC name of 10-methyl-9-thianthren-2-ylacridin-10-ium (CID 100998673) is 10-methyl-9-thianthren-2-ylacridin-10-ium.
What is the SMILES notation for 10-methyl-9-thianthren-2-ylacridin-10-ium?
The canonical SMILES for 10-methyl-9-thianthren-2-ylacridin-10-ium is C[n+]1c2ccccc2c(-c2ccc3c(c2)Sc2ccccc2S3)c2ccccc21.
What is the InChIKey of 10-methyl-9-thianthren-2-ylacridin-10-ium?
The InChIKey is LXVSENSLQOLTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18NS2/c1-27-20-10-4-2-8-18(20)26(19-9-3-5-11-21(19)27)17-14-15-24-25(16-17)29-23-13-7-6-12-22(23)28-24/h2-16H,1H3/q+1.
What are the key properties of 10-methyl-9-thianthren-2-ylacridin-10-ium?
10-methyl-9-thianthren-2-ylacridin-10-ium has a molecular weight of 408.57 g/mol, XLogP of 7.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-thianthren-2-ylacridin-10-ium is sourced from PubChem (CID 100998673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).