1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride

C28H44Cl4N18O2 — CID 173193896

IUPAC1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride
SMILESCC(=O)c1cc(/N=C(/CC/C(=N/c2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)NN=C(N)N)cc(C(C)=O)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H40N18O2.4ClH/c1-13(39-43-25(29)30)17-7-18(14(2)40-44-26(31)32)10-21(9-17)37-23(41-45-27(33)34)5-6-24(42-46-28(35)36)38-22-11-19(15(3)47)8-20(12-22)16(4)48;;;;/h7-12H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H4,29,30,43)(H4,31,32,44)(H4,33,34,45)(H4,35,36,46);4*1H
InChIKeyAUXSYIZOUAZDJM-UHFFFAOYSA-N
MW806.60 g/mol
LogP0.87
Rot. Bonds13

About 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride

1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride (PubChem CID 173193896) has the molecular formula C28H44Cl4N18O2 and a molecular weight of 806.60 g/mol. Its IUPAC name is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride.

Molecular Properties

Compound Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride
PubChem CID173193896
Molecular FormulaC28H44Cl4N18O2
Molecular Weight806.60 g/mol
Exact Mass804.26
IUPAC Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride
SMILESCC(=O)c1cc(/N=C(/CC/C(=N/c2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)NN=C(N)N)cc(C(C)=O)c1.Cl.Cl.Cl.Cl
InChIInChI=1S/C28H40N18O2.4ClH/c1-13(39-43-25(29)30)17-7-18(14(2)40-44-26(31)32)10-21(9-17)37-23(41-45-27(33)34)5-6-24(42-46-28(35)36)38-22-11-19(15(3)47)8-20(12-22)16(4)48;;;;/h7-12H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H4,29,30,43)(H4,31,32,44)(H4,33,34,45)(H4,35,36,46);4*1H
InChIKeyAUXSYIZOUAZDJM-UHFFFAOYSA-N
XLogP0.87
TPSA365.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.60
LogP ≤ 50.87
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N',5-N'-bis(3-acetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
CID 21195032
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CID 25230520
N-(3,5-diacetylphenyl)-10-(3,5-diacetylphenyl)imino-10-[2-(diaminomethylidene)hydrazinyl]decanamide
CID 25230521
N,N'-bis(3-acetylphenyl)pentanediamide bis(amidinohydrazone)dihydrochloride
CID 69625428
1,5-Bis[([(3,5-diacetylphenyl)amino]carbonyl)amino]-2-methylpentane tetrakis(amidinohydrazone) tetrahydrochloride
CID 86584540
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide
CID 87459298
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
CID 87975333
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide
CID 87975658
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide
CID 87976305
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-7-N'-(3,5-diacetylphenyl)-1-N,7-N-bis(diaminomethylideneamino)heptanediimidamide
CID 87976735
ethyl 10-[3-acetyl-5-[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]imino-10-[2-(diaminomethylidene)hydrazinyl]decanoate;dihydrobromide
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CID 91026807

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride?
The IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride (CID 173193896) is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride.
What is the SMILES notation for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride?
The canonical SMILES for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride is CC(=O)c1cc(/N=C(/CC/C(=N/c2cc(C(C)=NN=C(N)N)cc(C(C)=NN=C(N)N)c2)NN=C(N)N)NN=C(N)N)cc(C(C)=O)c1.Cl.Cl.Cl.Cl.
What is the InChIKey of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride?
The InChIKey is AUXSYIZOUAZDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N18O2.4ClH/c1-13(39-43-25(29)30)17-7-18(14(2)40-44-26(31)32)10-21(9-17)37-23(41-45-27(33)34)5-6-24(42-46-28(35)36)38-22-11-19(15(3)47)8-20(12-22)16(4)48;;;;/h7-12H,5-6H2,1-4H3,(H,37,41)(H,38,42)(H4,29,30,43)(H4,31,32,44)(H4,33,34,45)(H4,35,36,46);4*1H.
What are the key properties of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride?
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride has a molecular weight of 806.60 g/mol, XLogP of 0.87, 13 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide;tetrahydrochloride is sourced from PubChem (CID 173193896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).