2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium

C84H95N10OS3+ — CID 157468989

IUPAC2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium
SMILESCC1=Nc2ccccc2C1(C)C.CC1N(C)c2ccccc2C1(C)C.CCN1c2ccccc2SC1C.Cc1cc[n+]2c(c1)C(C)(C)c1ccccc1-2.Cc1ccccn1.Cc1ccnc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(C)s1
InChIInChI=1S/C15H16N.C12H17N.C11H13N.C10H13NS.C10H9N.C8H7NO.C8H7NS.C6H7N.C4H6N2S/c1-11-8-9-16-13-7-5-4-6-12(13)15(2,3)14(16)10-11;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-8-6-7-11-10-5-3-2-4-9(8)10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-2-3-5-7-6;1-3-5-6-4(2)7-3/h4-10H,1-3H3;5-9H,1-4H3;4-7H,1-3H3;4-8H,3H2,1-2H3;2-7H,1H3;2*2-5H,1H3;2-5H,1H3;1-2H3/q+1;;;;;;;;
InChIKeyCUUOKRNESWAXIQ-UHFFFAOYSA-N
MW1356.95 g/mol
LogP21.58
Rot. Bonds1

About 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium

2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium (PubChem CID 157468989) has the molecular formula C84H95N10OS3+ and a molecular weight of 1356.95 g/mol. Its IUPAC name is 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium.

Molecular Properties

Compound Name2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium
PubChem CID157468989
Molecular FormulaC84H95N10OS3+
Molecular Weight1356.95 g/mol
Exact Mass1355.68
IUPAC Name2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium
SMILESCC1=Nc2ccccc2C1(C)C.CC1N(C)c2ccccc2C1(C)C.CCN1c2ccccc2SC1C.Cc1cc[n+]2c(c1)C(C)(C)c1ccccc1-2.Cc1ccccn1.Cc1ccnc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(C)s1
InChIInChI=1S/C15H16N.C12H17N.C11H13N.C10H13NS.C10H9N.C8H7NO.C8H7NS.C6H7N.C4H6N2S/c1-11-8-9-16-13-7-5-4-6-12(13)15(2,3)14(16)10-11;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-8-6-7-11-10-5-3-2-4-9(8)10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-2-3-5-7-6;1-3-5-6-4(2)7-3/h4-10H,1-3H3;5-9H,1-4H3;4-7H,1-3H3;4-8H,3H2,1-2H3;2-7H,1H3;2*2-5H,1H3;2-5H,1H3;1-2H3/q+1;;;;;;;;
InChIKeyCUUOKRNESWAXIQ-UHFFFAOYSA-N
XLogP21.58
TPSA113.20 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds1
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001356.95
LogP ≤ 521.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium?
The IUPAC name of 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium (CID 157468989) is 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium.
What is the SMILES notation for 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium?
The canonical SMILES for 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium is CC1=Nc2ccccc2C1(C)C.CC1N(C)c2ccccc2C1(C)C.CCN1c2ccccc2SC1C.Cc1cc[n+]2c(c1)C(C)(C)c1ccccc1-2.Cc1ccccn1.Cc1ccnc2ccccc12.Cc1nc2ccccc2o1.Cc1nc2ccccc2s1.Cc1nnc(C)s1.
What is the InChIKey of 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium?
The InChIKey is CUUOKRNESWAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N.C12H17N.C11H13N.C10H13NS.C10H9N.C8H7NO.C8H7NS.C6H7N.C4H6N2S/c1-11-8-9-16-13-7-5-4-6-12(13)15(2,3)14(16)10-11;1-9-12(2,3)10-7-5-6-8-11(10)13(9)4;1-8-11(2,3)9-6-4-5-7-10(9)12-8;1-3-11-8(2)12-10-7-5-4-6-9(10)11;1-8-6-7-11-10-5-3-2-4-9(8)10;2*1-6-9-7-4-2-3-5-8(7)10-6;1-6-4-2-3-5-7-6;1-3-5-6-4(2)7-3/h4-10H,1-3H3;5-9H,1-4H3;4-7H,1-3H3;4-8H,3H2,1-2H3;2-7H,1H3;2*2-5H,1H3;2-5H,1H3;1-2H3/q+1;;;;;;;;.
What are the key properties of 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium?
2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium has a molecular weight of 1356.95 g/mol, XLogP of 21.58, 1 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1,3,4-thiadiazole;3-ethyl-2-methyl-2H-1,3-benzothiazole;2-methyl-1,3-benzothiazole;2-methyl-1,3-benzoxazole;2-methylpyridine;4-methylquinoline;1,2,3,3-tetramethyl-2H-indole;2,3,3-trimethylindole;8,10,10-trimethylpyrido[1,2-a]indol-5-ium is sourced from PubChem (CID 157468989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).