dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium

C43H53N15O7+2 — CID 23553588

About dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium

dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium (PubChem CID 23553588) has the molecular formula C43H53N15O7+2 and a molecular weight of 891.99 g/mol. Its IUPAC name is dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium.

Molecular Properties

• Compound Name: dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium
• PubChem CID: 23553588
• Molecular Formula: C43H53N15O7+2
• Molecular Weight: 891.99 g/mol
• Exact Mass: 891.42
• IUPAC Name: dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium
• SMILES: C=[N+]1C=C(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)C=C1C(=O)NCCC[NH+](C)C
• InChI: InChI=1S/C43H51N15O7/c1-52(2)14-9-11-45-38(60)31-17-27(22-54(31)4)48-41(63)34-19-29(24-57(34)7)50-40(62)33-16-26(21-56(33)6)47-36(59)10-12-46-39(61)32-18-28(23-55(32)5)49-42(64)35-20-30(25-58(35)8)51-43(65)37-44-13-15-53(37)3/h13,15-25H,4,9-12,14H2,1-3,5-8H3,(H6-,45,46,47,48,49,50,51,59,60,61,62,63,64,65)/p+2
• InChIKey: LXTMGGPJGIDHDO-UHFFFAOYSA-P
• XLogP: 0.12
• TPSA: 248.69 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.99
LogP ≤ 5	0.12
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium?

The IUPAC name of dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium (CID 23553588) is dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium.

What is the SMILES notation for dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium?

The canonical SMILES for dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium is C=[N+]1C=C(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)C=C1C(=O)NCCC[NH+](C)C.

What is the InChIKey of dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium?

The InChIKey is LXTMGGPJGIDHDO-UHFFFAOYSA-P. The full InChI is InChI=1S/C43H51N15O7/c1-52(2)14-9-11-45-38(60)31-17-27(22-54(31)4)48-41(63)34-19-29(24-57(34)7)50-40(62)33-16-26(21-56(33)6)47-36(59)10-12-46-39(61)32-18-28(23-55(32)5)49-42(64)35-20-30(25-58(35)8)51-43(65)37-44-13-15-53(37)3/h13,15-25H,4,9-12,14H2,1-3,5-8H3,(H6-,45,46,47,48,49,50,51,59,60,61,62,63,64,65)/p+2.

What are the key properties of dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium?

dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium has a molecular weight of 891.99 g/mol, XLogP of 0.12, 18 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl-[3-[[1-methylidene-4-[[1-methyl-4-[[1-methyl-4-[3-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]propanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrol-1-ium-2-carbonyl]amino]propyl]azanium is sourced from PubChem (CID 23553588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).