methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

C34H40N7O4+ — CID 58709396

IUPACmethyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)CCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)cn2C)cn1C
InChIInChI=1S/C34H39N7O4/c1-37(2)26-12-10-22-15-23-11-13-27(38(3)4)19-29(23)41(28(22)18-26)14-8-9-32(42)35-24-16-30(39(5)20-24)33(43)36-25-17-31(34(44)45-7)40(6)21-25/h10-13,15-21H,8-9,14H2,1-7H3,(H-,35,36,42,43)/p+1
InChIKeyOHGOSAQUPXZOEU-UHFFFAOYSA-O
MW610.74 g/mol
LogP4.55
Rot. Bonds10

About methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate

methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (PubChem CID 58709396) has the molecular formula C34H40N7O4+ and a molecular weight of 610.74 g/mol. Its IUPAC name is methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
PubChem CID58709396
Molecular FormulaC34H40N7O4+
Molecular Weight610.74 g/mol
Exact Mass610.31
IUPAC Namemethyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(NC(=O)c2cc(NC(=O)CCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)cn2C)cn1C
InChIInChI=1S/C34H39N7O4/c1-37(2)26-12-10-22-15-23-11-13-27(38(3)4)19-29(23)41(28(22)18-26)14-8-9-32(42)35-24-16-30(39(5)20-24)33(43)36-25-17-31(34(44)45-7)40(6)21-25/h10-13,15-21H,8-9,14H2,1-7H3,(H-,35,36,42,43)/p+1
InChIKeyOHGOSAQUPXZOEU-UHFFFAOYSA-O
XLogP4.55
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.74
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate (CID 58709396) is methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(NC(=O)c2cc(NC(=O)CCC[n+]3c4cc(N(C)C)ccc4cc4ccc(N(C)C)cc43)cn2C)cn1C.
What is the InChIKey of methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
The InChIKey is OHGOSAQUPXZOEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H39N7O4/c1-37(2)26-12-10-22-15-23-11-13-27(38(3)4)19-29(23)41(28(22)18-26)14-8-9-32(42)35-24-16-30(39(5)20-24)33(43)36-25-17-31(34(44)45-7)40(6)21-25/h10-13,15-21H,8-9,14H2,1-7H3,(H-,35,36,42,43)/p+1.
What are the key properties of methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate?
methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate has a molecular weight of 610.74 g/mol, XLogP of 4.55, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 58709396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).