1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol

C47H55N6O2+ — CID 123528392

About 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol

1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol (PubChem CID 123528392) has the molecular formula C47H55N6O2+ and a molecular weight of 736.00 g/mol. Its IUPAC name is 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol
• PubChem CID: 123528392
• Molecular Formula: C47H55N6O2+
• Molecular Weight: 736.00 g/mol
• Exact Mass: 735.44
• IUPAC Name: 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol
• SMILES: Cc1ccc2c(c1)c1c(n2C)C(C)(CC(C)(O)c2cccnc2)CN2CC([n+]3ccc(C(O)CC4(C)CN5CCCC5c5c4[nH]c4ccccc54)cc3)CC12
• InChI: InChI=1S/C47H55N6O2/c1-30-14-15-37-35(22-30)42-39-23-33(26-53(39)29-46(3,44(42)50(37)5)27-47(4,55)32-10-8-18-48-25-32)51-20-16-31(17-21-51)40(54)24-45(2)28-52-19-9-13-38(52)41-34-11-6-7-12-36(34)49-43(41)45/h6-8,10-12,14-18,20-22,25,33,38-40,49,54-55H,9,13,19,23-24,26-29H2,1-5H3/q+1
• InChIKey: VLMWTMWXZWXENR-UHFFFAOYSA-N
• XLogP: 7.74
• TPSA: 84.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.00
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol?

The IUPAC name of 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol (CID 123528392) is 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol.

What is the SMILES notation for 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol?

The canonical SMILES for 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol is Cc1ccc2c(c1)c1c(n2C)C(C)(CC(C)(O)c2cccnc2)CN2CC([n+]3ccc(C(O)CC4(C)CN5CCCC5c5c4[nH]c4ccccc54)cc3)CC12.

What is the InChIKey of 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol?

The InChIKey is VLMWTMWXZWXENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H55N6O2/c1-30-14-15-37-35(22-30)42-39-23-33(26-53(39)29-46(3,44(42)50(37)5)27-47(4,55)32-10-8-18-48-25-32)51-20-16-31(17-21-51)40(54)24-45(2)28-52-19-9-13-38(52)41-34-11-6-7-12-36(34)49-43(41)45/h6-8,10-12,14-18,20-22,25,33,38-40,49,54-55H,9,13,19,23-24,26-29H2,1-5H3/q+1.

What are the key properties of 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol?

1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol has a molecular weight of 736.00 g/mol, XLogP of 7.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[1-hydroxy-2-(6-methyl-1,2,3,5,7,11c-hexahydroindolizino[7,8-b]indol-6-yl)ethyl]pyridin-1-ium-1-yl]-6,7,10-trimethyl-2,3,5,11c-tetrahydro-1H-indolizino[7,8-b]indol-6-yl]-2-pyridin-3-ylpropan-2-ol is sourced from PubChem (CID 123528392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).