6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

C44H47N5O6S+2 — CID 144778391

About 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one

6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (PubChem CID 144778391) has the molecular formula C44H47N5O6S+2 and a molecular weight of 773.96 g/mol. Its IUPAC name is 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

Molecular Properties

• Compound Name: 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
• PubChem CID: 144778391
• Molecular Formula: C44H47N5O6S+2
• Molecular Weight: 773.96 g/mol
• Exact Mass: 773.32
• IUPAC Name: 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one
• SMILES: CCc1cc2c(=O)c(-c3nc4ccc(C5CC[NH+](Cc6c(O)c(CC)cc7c(=O)c(-c8nc(C)cs8)coc67)C5)cc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O
• InChI: InChI=1S/C44H45N5O6S/c1-4-25-15-29-39(52)33(21-54-41(29)31(37(25)50)19-48-12-7-6-8-13-48)43-46-35-10-9-27(17-36(35)47-43)28-11-14-49(18-28)20-32-38(51)26(5-2)16-30-40(53)34(22-55-42(30)32)44-45-24(3)23-56-44/h9-10,15-17,21-23,28,50-51H,4-8,11-14,18-20H2,1-3H3,(H,46,47)/p+2
• InChIKey: HYMRDQSQBBGLSH-UHFFFAOYSA-P
• XLogP: 5.55
• TPSA: 151.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.96
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

The IUPAC name of 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one (CID 144778391) is 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one.

What is the SMILES notation for 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

The canonical SMILES for 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is CCc1cc2c(=O)c(-c3nc4ccc(C5CC[NH+](Cc6c(O)c(CC)cc7c(=O)c(-c8nc(C)cs8)coc67)C5)cc4[nH]3)coc2c(C[NH+]2CCCCC2)c1O.

What is the InChIKey of 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

The InChIKey is HYMRDQSQBBGLSH-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H45N5O6S/c1-4-25-15-29-39(52)33(21-54-41(29)31(37(25)50)19-48-12-7-6-8-13-48)43-46-35-10-9-27(17-36(35)47-43)28-11-14-49(18-28)20-32-38(51)26(5-2)16-30-40(53)34(22-55-42(30)32)44-45-24(3)23-56-44/h9-10,15-17,21-23,28,50-51H,4-8,11-14,18-20H2,1-3H3,(H,46,47)/p+2.

What are the key properties of 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one?

6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one has a molecular weight of 773.96 g/mol, XLogP of 5.55, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-ethyl-3-[6-[1-[[6-ethyl-7-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-8-yl]methyl]pyrrolidin-1-ium-3-yl]-1H-benzimidazol-2-yl]-7-hydroxy-8-(piperidin-1-ium-1-ylmethyl)chromen-4-one is sourced from PubChem (CID 144778391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).