5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline

C87H102N5O4S2+ — CID 159268040

About 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline

5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline (PubChem CID 159268040) has the molecular formula C87H102N5O4S2+ and a molecular weight of 1345.94 g/mol. Its IUPAC name is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline.

Molecular Properties

• Compound Name: 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline
• PubChem CID: 159268040
• Molecular Formula: C87H102N5O4S2+
• Molecular Weight: 1345.94 g/mol
• Exact Mass: 1344.74
• IUPAC Name: 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline
• SMILES: CC(C)C1COc2ccccc2O1.CC(C)c1c[n+]2ccccc2[nH]1.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ccccc12
• InChI: InChI=1S/C12H13N.2C11H13N.C11H14O2.2C11H12S.C10H12N2.C10H12O2/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)11-7-12-9-5-3-4-6-10(9)13-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-7-12-6-4-3-5-10(12)11-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3-9H,1-2H3;2*3-8,12H,1-2H3;3-6,8,11H,7H2,1-2H3;3*3-8H,1-2H3;3-5,7H,6H2,1-2H3/p+1
• InChIKey: MEYBYGKXEKXSNS-UHFFFAOYSA-O
• XLogP: 24.89
• TPSA: 101.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1345.94
LogP ≤ 5	24.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline?

The IUPAC name of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline (CID 159268040) is 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline.

What is the SMILES notation for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline?

The canonical SMILES for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline is CC(C)C1COc2ccccc2O1.CC(C)c1c[n+]2ccccc2[nH]1.CC(C)c1c[nH]c2ccccc12.CC(C)c1cc2ccccc2[nH]1.CC(C)c1cc2ccccc2s1.CC(C)c1ccc2c(c1)OCO2.CC(C)c1cnc2ccccc2c1.CC(C)c1csc2ccccc12.

What is the InChIKey of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline?

The InChIKey is MEYBYGKXEKXSNS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N.2C11H13N.C11H14O2.2C11H12S.C10H12N2.C10H12O2/c1-9(2)11-7-10-5-3-4-6-12(10)13-8-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)11-7-12-9-5-3-4-6-10(9)13-11;1-8(2)10-7-12-11-6-4-3-5-9(10)11;1-8(2)11-7-9-5-3-4-6-10(9)12-11;1-8(2)9-7-12-6-4-3-5-10(12)11-9;1-7(2)8-3-4-9-10(5-8)12-6-11-9/h3-9H,1-2H3;2*3-8,12H,1-2H3;3-6,8,11H,7H2,1-2H3;3*3-8H,1-2H3;3-5,7H,6H2,1-2H3/p+1.

What are the key properties of 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline?

5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline has a molecular weight of 1345.94 g/mol, XLogP of 24.89, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-propan-2-yl-1,3-benzodioxole;2-propan-2-yl-1-benzothiophene;3-propan-2-yl-1-benzothiophene;3-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1H-imidazo[1,2-a]pyridin-4-ium;2-propan-2-yl-1H-indole;3-propan-2-yl-1H-indole;3-propan-2-ylquinoline is sourced from PubChem (CID 159268040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).