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

C28H40N18O2 — CID 87976305

IUPAC1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide
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
InChIInChI=1S/C28H40N18O2/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)
InChIKeyRMXVPQPJGFIEHB-UHFFFAOYSA-N
MW660.75 g/mol
LogP-0.82
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

1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide (PubChem CID 87976305) has the molecular formula C28H40N18O2 and a molecular weight of 660.75 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.

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
PubChem CID87976305
Molecular FormulaC28H40N18O2
Molecular Weight660.75 g/mol
Exact Mass660.36
IUPAC Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide
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
InChIInChI=1S/C28H40N18O2/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)
InChIKeyRMXVPQPJGFIEHB-UHFFFAOYSA-N
XLogP-0.82
TPSA365.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.75
LogP ≤ 5-0.82
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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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?
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 (CID 87976305) is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide.
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?
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 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.
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?
The InChIKey is RMXVPQPJGFIEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N18O2/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).
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?
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-4-N'-(3,5-diacetylphenyl)-1-N,4-N-bis(diaminomethylideneamino)butanediimidamide has a molecular weight of 660.75 g/mol, XLogP of -0.82, 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 is sourced from PubChem (CID 87976305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).