1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide

C34H52N18O2 — CID 87459298

IUPAC1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCCCCCCC/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/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(47-51-33(39)40)11-9-7-5-6-8-10-12-30(48-52-34(41)42)44-28-17-25(21(3)53)14-26(18-28)22(4)54/h13-18H,5-12H2,1-4H3,(H,43,47)(H,44,48)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)
InChIKeyOMEYSVSXHHNQLL-UHFFFAOYSA-N
MW744.91 g/mol
LogP1.52
Rot. Bonds19

About 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide

1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide (PubChem CID 87459298) has the molecular formula C34H52N18O2 and a molecular weight of 744.91 g/mol. Its IUPAC name is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide.

Molecular Properties

Compound Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide
PubChem CID87459298
Molecular FormulaC34H52N18O2
Molecular Weight744.91 g/mol
Exact Mass744.45
IUPAC Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCCCCCCC/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/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(47-51-33(39)40)11-9-7-5-6-8-10-12-30(48-52-34(41)42)44-28-17-25(21(3)53)14-26(18-28)22(4)54/h13-18H,5-12H2,1-4H3,(H,43,47)(H,44,48)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52)
InChIKeyOMEYSVSXHHNQLL-UHFFFAOYSA-N
XLogP1.52
TPSA365.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.91
LogP ≤ 51.52
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]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide?
The IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide (CID 87459298) is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide.
What is the SMILES notation for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide?
The canonical SMILES for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide is CC(=O)c1cc(/N=C(/CCCCCCCC/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]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide?
The InChIKey is OMEYSVSXHHNQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H52N18O2/c1-19(45-49-31(35)36)23-13-24(20(2)46-50-32(37)38)16-27(15-23)43-29(47-51-33(39)40)11-9-7-5-6-8-10-12-30(48-52-34(41)42)44-28-17-25(21(3)53)14-26(18-28)22(4)54/h13-18H,5-12H2,1-4H3,(H,43,47)(H,44,48)(H4,35,36,49)(H4,37,38,50)(H4,39,40,51)(H4,41,42,52).
What are the key properties of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide?
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide has a molecular weight of 744.91 g/mol, XLogP of 1.52, 19 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]-10-N'-(3,5-diacetylphenyl)-1-N,10-N-bis(diaminomethylideneamino)decanediimidamide is sourced from PubChem (CID 87459298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).