[2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride

C58H68Cl2N14O9 — CID 162663835

About [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride

[2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride (PubChem CID 162663835) has the molecular formula C58H68Cl2N14O9 and a molecular weight of 1176.18 g/mol. Its IUPAC name is [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride.

Molecular Properties

• Compound Name: [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride
• PubChem CID: 162663835
• Molecular Formula: C58H68Cl2N14O9
• Molecular Weight: 1176.18 g/mol
• Exact Mass: 1174.47
• IUPAC Name: [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride
• SMILES: Cn1cc(NC(=O)c2cccn2C)cc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cccn5C)cn4C)cn3C)cc1C2=O.[Cl-].[Cl-]
• InChI: InChI=1S/C58H66N14O9.2ClH/c1-66-22-10-14-45(66)56(79)63-38-28-47(68(3)31-38)54(77)59-20-12-24-71(6,7)34-50(73)61-36-16-18-41-43(26-36)52(75)42-19-17-37(27-44(42)53(41)76)62-51(74)35-72(8,9)25-13-21-60-55(78)48-29-39(32-69(48)4)65-58(81)49-30-40(33-70(49)5)64-57(80)46-15-11-23-67(46)2;;/h10-11,14-19,22-23,26-33H,12-13,20-21,24-25,34-35H2,1-9H3,(H5-2,59,60,61,62,63,64,65,73,74,75,76,77,78,79,80,81);2*1H
• InChIKey: NYUKSNHKJQYHFN-UHFFFAOYSA-N
• XLogP: -1.41
• TPSA: 262.49 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1176.18
LogP ≤ 5	-1.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride?

The IUPAC name of [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride (CID 162663835) is [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride.

What is the SMILES notation for [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride?

The canonical SMILES for [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride is Cn1cc(NC(=O)c2cccn2C)cc1C(=O)NCCC[N+](C)(C)CC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)C[N+](C)(C)CCCNC(=O)c3cc(NC(=O)c4cc(NC(=O)c5cccn5C)cn4C)cn3C)cc1C2=O.[Cl-].[Cl-].

What is the InChIKey of [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride?

The InChIKey is NYUKSNHKJQYHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N14O9.2ClH/c1-66-22-10-14-45(66)56(79)63-38-28-47(68(3)31-38)54(77)59-20-12-24-71(6,7)34-50(73)61-36-16-18-41-43(26-36)52(75)42-19-17-37(27-44(42)53(41)76)62-51(74)35-72(8,9)25-13-21-60-55(78)48-29-39(32-69(48)4)65-58(81)49-30-40(33-70(49)5)64-57(80)46-15-11-23-67(46)2;;/h10-11,14-19,22-23,26-33H,12-13,20-21,24-25,34-35H2,1-9H3,(H5-2,59,60,61,62,63,64,65,73,74,75,76,77,78,79,80,81);2*1H.

What are the key properties of [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride?

[2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride has a molecular weight of 1176.18 g/mol, XLogP of -1.41, 22 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[6-[[2-[dimethyl-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propyl]azaniumyl]acetyl]amino]-9,10-dioxoanthracen-2-yl]amino]-2-oxoethyl]-dimethyl-[3-[[1-methyl-4-[(1-methylpyrrole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]propyl]azanium dichloride is sourced from PubChem (CID 162663835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).