1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole

C93H126N9O2S+ — CID 157422093

IUPAC1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
SMILESCc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)noc2c1C.Cc1c(C)c(C)c2c(C)nsc2c1C.Cc1c(C)c(C)c2c(C)oc(C)c2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)n(C)[n+]2C
InChIInChI=1S/C15H21N.C14H21N2.C14H18O.2C13H18N2.C12H15NO.C12H15NS/c1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-8-9(2)11(4)14-13(10(8)3)12(5)15(6)16(14)7;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;2*1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h2*1-7H3;3*1-6H3;2*1-5H3/q;+1;;;;;
InChIKeyZPVBMOPZYYDCDU-UHFFFAOYSA-N
MW1434.16 g/mol
LogP24.30
Rot. Bonds

About 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole

1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole (PubChem CID 157422093) has the molecular formula C93H126N9O2S+ and a molecular weight of 1434.16 g/mol. Its IUPAC name is 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole.

Molecular Properties

Compound Name1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
PubChem CID157422093
Molecular FormulaC93H126N9O2S+
Molecular Weight1434.16 g/mol
Exact Mass1432.97
IUPAC Name1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
SMILESCc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)noc2c1C.Cc1c(C)c(C)c2c(C)nsc2c1C.Cc1c(C)c(C)c2c(C)oc(C)c2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)n(C)[n+]2C
InChIInChI=1S/C15H21N.C14H21N2.C14H18O.2C13H18N2.C12H15NO.C12H15NS/c1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-8-9(2)11(4)14-13(10(8)3)12(5)15(6)16(14)7;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;2*1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h2*1-7H3;3*1-6H3;2*1-5H3/q;+1;;;;;
InChIKeyZPVBMOPZYYDCDU-UHFFFAOYSA-N
XLogP24.30
TPSA101.44 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001434.16
LogP ≤ 524.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole with MolForge

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Related Compounds

Bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;bis(2,3,4,5,6,7-hexamethyl-1-benzofuran);1,3,4,5,6,7-hexamethyl-2-benzothiophene;2,3,4,5,6,7-hexamethylindazole
CID 157381925
Bis(1,2,3,4,5,6,7-heptamethylisoindole);1,3,4,5,6,7-hexamethyl-2-benzofuran;2,3,4,5,6,7-hexamethyl-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole
CID 158576903
1,2,3,4,5,6,7-Heptamethylindole;bis(1,2,3,4,5,6,7-heptamethylisoindole);bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
CID 158744854
1,2,3,4,5,6,7-Heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole
CID 158880491
1,2,3,4,5,6,7-Heptamethylindole;2,3,4,5,6,7-hexamethyl-1-benzofuran;bis(1,2,3,4,5,6,7,8,9-nonamethylcarbazole);1,2,3,4,6,7,8,9-octamethyldibenzofuran;1,2,3,4,6,7,8,9-octamethyldibenzothiophene
CID 159205312
1,2,3,4,5,6,7-Heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole
CID 159691937
Bis(1,2,3,4,5,6,7-heptamethylisoindole);2,3,4,5,6,7-hexamethyl-3a,7a-dihydro-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole
CID 159692376
1,5-dimethylindazole;1,6-dimethylindazole;1,5-dimethylindole;1,6-dimethylindole;2,5-dimethyl-3H-isoindol-1-one;ethane;methane;5-methyl-1-benzofuran;6-methyl-1-benzofuran;5-methyl-1-benzothiophene;6-methyl-1-benzothiophene;5-methyl-1,2-benzoxazole;6-methyl-1,2-benzoxazole
CID 161099728
1,2,3,4,5,6,7-Heptamethylindole;bis(1,3,4,5,6,7-hexamethylindazole);2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole
CID 161109767
1,2,3,4,5,6,7-Heptamethylindole;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;2,4,5,6,7-pentamethyl-1,3-benzothiazole;3,4,5,6,7-pentamethyl-2,1-benzothiazole;2,4,5,6,7-pentamethyl-1,3-benzoxazole;3,4,5,6,7-pentamethyl-2,1-benzoxazole
CID 161266718
1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;2,3,4,5,6,7-hexamethyl-1-benzofuran;1,3,4,5,6,7-hexamethyl-2-benzothiophene;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;1,3,4,5,6,7-hexamethyl-2H-isoindole
CID 161907144

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The IUPAC name of 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole (CID 157422093) is 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole.
What is the SMILES notation for 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The canonical SMILES for 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole is Cc1c(C)c(C)c2c(C)n(C)c(C)c2c1C.Cc1c(C)c(C)c2c(C)n(C)nc2c1C.Cc1c(C)c(C)c2c(C)noc2c1C.Cc1c(C)c(C)c2c(C)nsc2c1C.Cc1c(C)c(C)c2c(C)oc(C)c2c1C.Cc1c(C)c(C)c2c(c(C)nn2C)c1C.Cc1c(C)c(C)c2c(c1C)c(C)n(C)[n+]2C.
What is the InChIKey of 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
The InChIKey is ZPVBMOPZYYDCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N.C14H21N2.C14H18O.2C13H18N2.C12H15NO.C12H15NS/c1-8-9(2)11(4)15-13(6)16(7)12(5)14(15)10(8)3;1-8-9(2)11(4)14-13(10(8)3)12(5)15(6)16(14)7;1-7-8(2)10(4)14-12(6)15-11(5)13(14)9(7)3;1-7-8(2)10(4)13-12(9(7)3)11(5)15(6)14-13;1-7-8(2)10(4)13-12(9(7)3)11(5)14-15(13)6;2*1-6-7(2)9(4)12-11(8(6)3)10(5)13-14-12/h2*1-7H3;3*1-6H3;2*1-5H3/q;+1;;;;;.
What are the key properties of 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole?
1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole has a molecular weight of 1434.16 g/mol, XLogP of 24.30, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,6,7-heptamethylindazol-1-ium;1,2,3,4,5,6,7-heptamethylisoindole;1,3,4,5,6,7-hexamethyl-2-benzofuran;1,3,4,5,6,7-hexamethylindazole;2,3,4,5,6,7-hexamethylindazole;3,4,5,6,7-pentamethyl-1,2-benzothiazole;3,4,5,6,7-pentamethyl-1,2-benzoxazole is sourced from PubChem (CID 157422093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).