3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium

C46H59N16O8+ — CID 101059691

IUPAC3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium
SMILESCN(C)CCC/[NH+]=C(\O)CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C46H58N16O8/c1-56(2)15-10-13-47-39(64)22-50-42(66)34-19-30(25-59(34)5)53-44(68)36-20-31(26-61(36)7)54-43(67)35-17-28(23-60(35)6)51-38(63)11-9-12-49-41(65)33-18-29(24-58(33)4)52-45(69)37-21-32(27-62(37)8)55-46(70)40-48-14-16-57(40)3/h14,16-21,23-27H,9-13,15,22H2,1-8H3,(H,47,64)(H,49,65)(H,50,66)(H,51,63)(H,52,69)(H,53,68)(H,54,67)(H,55,70)/p+1
InChIKeyLFDVINHXLPMLEA-UHFFFAOYSA-O
MW964.08 g/mol
LogP0.99
Rot. Bonds21

About 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium

3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium (PubChem CID 101059691) has the molecular formula C46H59N16O8+ and a molecular weight of 964.08 g/mol. Its IUPAC name is 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium.

Molecular Properties

Compound Name3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium
PubChem CID101059691
Molecular FormulaC46H59N16O8+
Molecular Weight964.08 g/mol
Exact Mass963.47
IUPAC Name3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium
SMILESCN(C)CCC/[NH+]=C(\O)CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C
InChIInChI=1S/C46H58N16O8/c1-56(2)15-10-13-47-39(64)22-50-42(66)34-19-30(25-59(34)5)53-44(68)36-20-31(26-61(36)7)54-43(67)35-17-28(23-60(35)6)51-38(63)11-9-12-49-41(65)33-18-29(24-58(33)4)52-45(69)37-21-32(27-62(37)8)55-46(70)40-48-14-16-57(40)3/h14,16-21,23-27H,9-13,15,22H2,1-8H3,(H,47,64)(H,49,65)(H,50,66)(H,51,63)(H,52,69)(H,53,68)(H,54,67)(H,55,70)/p+1
InChIKeyLFDVINHXLPMLEA-UHFFFAOYSA-O
XLogP0.99
TPSA283.61 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.08
LogP ≤ 50.99
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium?
The IUPAC name of 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium (CID 101059691) is 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium.
What is the SMILES notation for 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium?
The canonical SMILES for 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium is CN(C)CCC/[NH+]=C(\O)CNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)CCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)c6nccn6C)cn5C)cn4C)cn3C)cn2C)cn1C.
What is the InChIKey of 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium?
The InChIKey is LFDVINHXLPMLEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C46H58N16O8/c1-56(2)15-10-13-47-39(64)22-50-42(66)34-19-30(25-59(34)5)53-44(68)36-20-31(26-61(36)7)54-43(67)35-17-28(23-60(35)6)51-38(63)11-9-12-49-41(65)33-18-29(24-58(33)4)52-45(69)37-21-32(27-62(37)8)55-46(70)40-48-14-16-57(40)3/h14,16-21,23-27H,9-13,15,22H2,1-8H3,(H,47,64)(H,49,65)(H,50,66)(H,51,63)(H,52,69)(H,53,68)(H,54,67)(H,55,70)/p+1.
What are the key properties of 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium?
3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium has a molecular weight of 964.08 g/mol, XLogP of 0.99, 21 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)propyl-[1-hydroxy-2-[[1-methyl-4-[[1-methyl-4-[[1-methyl-4-[4-[[1-methyl-4-[[1-methyl-4-[(1-methylimidazole-2-carbonyl)amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]butanoylamino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]pyrrole-2-carbonyl]amino]ethylidene]azanium is sourced from PubChem (CID 101059691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).