1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide

C30H44N18O2 — CID 87975658

IUPAC1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCCC/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/C30H44N18O2/c1-15(41-45-27(31)32)19-9-20(16(2)42-46-28(33)34)12-23(11-19)39-25(43-47-29(35)36)7-5-6-8-26(44-48-30(37)38)40-24-13-21(17(3)49)10-22(14-24)18(4)50/h9-14H,5-8H2,1-4H3,(H,39,43)(H,40,44)(H4,31,32,45)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)
InChIKeyLZSYSARFYIUARS-UHFFFAOYSA-N
MW688.81 g/mol
LogP-0.04
Rot. Bonds15

About 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide

1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide (PubChem CID 87975658) has the molecular formula C30H44N18O2 and a molecular weight of 688.81 g/mol. Its IUPAC name is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide.

Molecular Properties

Compound Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide
PubChem CID87975658
Molecular FormulaC30H44N18O2
Molecular Weight688.81 g/mol
Exact Mass688.39
IUPAC Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCCC/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/C30H44N18O2/c1-15(41-45-27(31)32)19-9-20(16(2)42-46-28(33)34)12-23(11-19)39-25(43-47-29(35)36)7-5-6-8-26(44-48-30(37)38)40-24-13-21(17(3)49)10-22(14-24)18(4)50/h9-14H,5-8H2,1-4H3,(H,39,43)(H,40,44)(H4,31,32,45)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48)
InChIKeyLZSYSARFYIUARS-UHFFFAOYSA-N
XLogP-0.04
TPSA365.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.81
LogP ≤ 5-0.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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'}, {'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]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide?
The IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide (CID 87975658) is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide.
What is the SMILES notation for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide?
The canonical SMILES for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide is CC(=O)c1cc(/N=C(/CCCC/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]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide?
The InChIKey is LZSYSARFYIUARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N18O2/c1-15(41-45-27(31)32)19-9-20(16(2)42-46-28(33)34)12-23(11-19)39-25(43-47-29(35)36)7-5-6-8-26(44-48-30(37)38)40-24-13-21(17(3)49)10-22(14-24)18(4)50/h9-14H,5-8H2,1-4H3,(H,39,43)(H,40,44)(H4,31,32,45)(H4,33,34,46)(H4,35,36,47)(H4,37,38,48).
What are the key properties of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide?
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide has a molecular weight of 688.81 g/mol, XLogP of -0.04, 15 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]-6-N'-(3,5-diacetylphenyl)-1-N,6-N-bis(diaminomethylideneamino)hexanediimidamide is sourced from PubChem (CID 87975658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).