2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine

C52H78N26O6 — CID 102453926

IUPAC2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine
SMILESNC(N)=NCCCn1cc(COCCN(CCOCc2cn(CCCN=C(N)N)nn2)c2ccc(C3=C(O)C(c4ccc(N(CCOCc5cn(CCCN=C(N)N)nn5)CCOCc5cn(CCCN=C(N)N)nn5)cc4)=C3O)cc2)nn1
InChIInChI=1S/C52H78N26O6/c53-49(54)61-13-1-17-75-29-39(65-69-75)33-81-25-21-73(22-26-82-34-40-30-76(70-66-40)18-2-14-62-50(55)56)43-9-5-37(6-10-43)45-47(79)46(48(45)80)38-7-11-44(12-8-38)74(23-27-83-35-41-31-77(71-67-41)19-3-15-63-51(57)58)24-28-84-36-42-32-78(72-68-42)20-4-16-64-52(59)60/h5-12,29-32,79-80H,1-4,13-28,33-36H2,(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)
InChIKeyUOVFLBZGYUKJLA-UHFFFAOYSA-N
MW1163.37 g/mol
LogP-0.56
Rot. Bonds40

About 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine

2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine (PubChem CID 102453926) has the molecular formula C52H78N26O6 and a molecular weight of 1163.37 g/mol. Its IUPAC name is 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine.

Molecular Properties

Compound Name2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine
PubChem CID102453926
Molecular FormulaC52H78N26O6
Molecular Weight1163.37 g/mol
Exact Mass1162.66
IUPAC Name2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine
SMILESNC(N)=NCCCn1cc(COCCN(CCOCc2cn(CCCN=C(N)N)nn2)c2ccc(C3=C(O)C(c4ccc(N(CCOCc5cn(CCCN=C(N)N)nn5)CCOCc5cn(CCCN=C(N)N)nn5)cc4)=C3O)cc2)nn1
InChIInChI=1S/C52H78N26O6/c53-49(54)61-13-1-17-75-29-39(65-69-75)33-81-25-21-73(22-26-82-34-40-30-76(70-66-40)18-2-14-62-50(55)56)43-9-5-37(6-10-43)45-47(79)46(48(45)80)38-7-11-44(12-8-38)74(23-27-83-35-41-31-77(71-67-41)19-3-15-63-51(57)58)24-28-84-36-42-32-78(72-68-42)20-4-16-64-52(59)60/h5-12,29-32,79-80H,1-4,13-28,33-36H2,(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64)
InChIKeyUOVFLBZGYUKJLA-UHFFFAOYSA-N
XLogP-0.56
TPSA464.30 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.37
LogP ≤ 5-0.56
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine with MolForge

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Related Compounds

(2S)-N-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-yl]-N-[2-[[1-[3-[[(2S)-2,6-dicarbamimidamidohexanoyl]amino]propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]-2,6-dicarbamimidamidohexanamide
CID 177430792
2,4-bis[4-[bis[2-(2-methoxyethoxy)ethyl]amino]phenyl]cyclobuta-1,3-diene-1,3-diol
CID 102029569
3-[[1-[2-(dimethylamino)ethyl]triazol-4-yl]methoxy]propan-1-ol
CID 165456647
4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(1-pentyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138737681
3-methyl-1-[2-[2-[2-[(1-octyltriazol-4-yl)methoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 178080688
[1-[2-[4-[3-[4-[bis[2-[4-[[butyl(dimethyl)azaniumyl]methyl]triazol-1-yl]ethyl]amino]phenyl]-2,4-dihydroxycyclobuten-1-yl]-N-[2-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethoxy]ethyl]anilino]ethyl]triazol-4-yl]methyl-butyl-dimethylazanium
CID 123414800
N-[2-[[1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]triazol-4-yl]methoxy]ethyl]-N-methyl-4-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]aniline iodide
CID 176550236
[1-(2-phenylmethoxyethyl)triazol-4-yl]methanamine
CID 62444449
4-[2-[2-[2-[2-[2-[2-[2-[[1-(5-methylhexyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 138710009
6-[4-(2-aminoethyl)triazol-1-yl]hexan-1-ol
CID 107706694
2-methyl-7-[4-[2-[2-(3-oxobutoxy)ethoxy]ethoxymethyl]triazol-1-yl]heptan-3-one
CID 138632876
2-[4-[2-[4-(2-iodoethoxymethyl)triazol-1-yl]ethoxy]phenyl]-5-methylsulfanyl-1,3,4-oxadiazole
CID 167022112

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine?
The IUPAC name of 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine (CID 102453926) is 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine.
What is the SMILES notation for 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine?
The canonical SMILES for 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine is NC(N)=NCCCn1cc(COCCN(CCOCc2cn(CCCN=C(N)N)nn2)c2ccc(C3=C(O)C(c4ccc(N(CCOCc5cn(CCCN=C(N)N)nn5)CCOCc5cn(CCCN=C(N)N)nn5)cc4)=C3O)cc2)nn1.
What is the InChIKey of 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine?
The InChIKey is UOVFLBZGYUKJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H78N26O6/c53-49(54)61-13-1-17-75-29-39(65-69-75)33-81-25-21-73(22-26-82-34-40-30-76(70-66-40)18-2-14-62-50(55)56)43-9-5-37(6-10-43)45-47(79)46(48(45)80)38-7-11-44(12-8-38)74(23-27-83-35-41-31-77(71-67-41)19-3-15-63-51(57)58)24-28-84-36-42-32-78(72-68-42)20-4-16-64-52(59)60/h5-12,29-32,79-80H,1-4,13-28,33-36H2,(H4,53,54,61)(H4,55,56,62)(H4,57,58,63)(H4,59,60,64).
What are the key properties of 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine?
2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine has a molecular weight of 1163.37 g/mol, XLogP of -0.56, 40 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-[4-[3-[4-[bis[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-[[1-[3-(diaminomethylideneamino)propyl]triazol-4-yl]methoxy]ethyl]anilino]ethoxymethyl]triazol-1-yl]propyl]guanidine is sourced from PubChem (CID 102453926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).