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

C29H42N18O2 — CID 87975333

IUPAC1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCC/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/C29H42N18O2/c1-14(40-44-26(30)31)18-8-19(15(2)41-45-27(32)33)11-22(10-18)38-24(42-46-28(34)35)6-5-7-25(43-47-29(36)37)39-23-12-20(16(3)48)9-21(13-23)17(4)49/h8-13H,5-7H2,1-4H3,(H,38,42)(H,39,43)(H4,30,31,44)(H4,32,33,45)(H4,34,35,46)(H4,36,37,47)
InChIKeyURMSKHJLFBIMHT-UHFFFAOYSA-N
MW674.78 g/mol
LogP-0.43
Rot. Bonds14

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

1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide (PubChem CID 87975333) has the molecular formula C29H42N18O2 and a molecular weight of 674.78 g/mol. Its IUPAC name is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide.

Molecular Properties

Compound Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
PubChem CID87975333
Molecular FormulaC29H42N18O2
Molecular Weight674.78 g/mol
Exact Mass674.37
IUPAC Name1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide
SMILESCC(=O)c1cc(/N=C(/CCC/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/C29H42N18O2/c1-14(40-44-26(30)31)18-8-19(15(2)41-45-27(32)33)11-22(10-18)38-24(42-46-28(34)35)6-5-7-25(43-47-29(36)37)39-23-12-20(16(3)48)9-21(13-23)17(4)49/h8-13H,5-7H2,1-4H3,(H,38,42)(H,39,43)(H4,30,31,44)(H4,32,33,45)(H4,34,35,46)(H4,36,37,47)
InChIKeyURMSKHJLFBIMHT-UHFFFAOYSA-N
XLogP-0.43
TPSA365.24 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.78
LogP ≤ 5-0.43
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'}

Analyze 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
The IUPAC name of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide (CID 87975333) is 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide.
What is the SMILES notation for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
The canonical SMILES for 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide is CC(=O)c1cc(/N=C(/CCC/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]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
The InChIKey is URMSKHJLFBIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N18O2/c1-14(40-44-26(30)31)18-8-19(15(2)41-45-27(32)33)11-22(10-18)38-24(42-46-28(34)35)6-5-7-25(43-47-29(36)37)39-23-12-20(16(3)48)9-21(13-23)17(4)49/h8-13H,5-7H2,1-4H3,(H,38,42)(H,39,43)(H4,30,31,44)(H4,32,33,45)(H4,34,35,46)(H4,36,37,47).
What are the key properties of 1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide?
1-N'-[3,5-bis[N-(diaminomethylideneamino)-C-methylcarbonimidoyl]phenyl]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide has a molecular weight of 674.78 g/mol, XLogP of -0.43, 14 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]-5-N'-(3,5-diacetylphenyl)-1-N,5-N-bis(diaminomethylideneamino)pentanediimidamide is sourced from PubChem (CID 87975333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).