benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate

C33H36N3O7+ — CID 134869718

About benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate

benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 134869718) has the molecular formula C33H36N3O7+ and a molecular weight of 586.67 g/mol. Its IUPAC name is benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate
• PubChem CID: 134869718
• Molecular Formula: C33H36N3O7+
• Molecular Weight: 586.67 g/mol
• Exact Mass: 586.25
• IUPAC Name: benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate
• SMILES: COC(=O)CCc1c(C[n+]2ccccc2)[nH]c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1C
• InChI: InChI=1S/C33H35N3O7/c1-21-24(13-15-27(37)41-3)26(19-36-17-9-6-10-18-36)34-29(21)32(39)31-25(14-16-28(38)42-4)22(2)30(35-31)33(40)43-20-23-11-7-5-8-12-23/h5-12,17-18H,13-16,19-20H2,1-4H3,(H-,34,35,39,40)/p+1
• InChIKey: ZPNDVSZDOXZFSQ-UHFFFAOYSA-O
• XLogP: 4.09
• TPSA: 131.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate?

The IUPAC name of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 134869718) is benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate.

What is the SMILES notation for benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate?

The canonical SMILES for benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate is COC(=O)CCc1c(C[n+]2ccccc2)[nH]c(C(=O)c2[nH]c(C(=O)OCc3ccccc3)c(C)c2CCC(=O)OC)c1C.

What is the InChIKey of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate?

The InChIKey is ZPNDVSZDOXZFSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H35N3O7/c1-21-24(13-15-27(37)41-3)26(19-36-17-9-6-10-18-36)34-29(21)32(39)31-25(14-16-28(38)42-4)22(2)30(35-31)33(40)43-20-23-11-7-5-8-12-23/h5-12,17-18H,13-16,19-20H2,1-4H3,(H-,34,35,39,40)/p+1.

What are the key properties of benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate?

benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 586.67 g/mol, XLogP of 4.09, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-(3-methoxy-3-oxopropyl)-5-[4-(3-methoxy-3-oxopropyl)-3-methyl-5-(pyridin-1-ium-1-ylmethyl)-1H-pyrrole-2-carbonyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 134869718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).