5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide

C16H29N7O2 — CID 155201882

IUPAC5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide
SMILESCCCCCCNC(=O)c1ncc(C(=O)NCCCCN=C(N)N)[nH]1
InChIInChI=1S/C16H29N7O2/c1-2-3-4-5-8-20-15(25)13-22-11-12(23-13)14(24)19-9-6-7-10-21-16(17)18/h11H,2-10H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H4,17,18,21)
InChIKeyHZVBNUXMIJSCJN-UHFFFAOYSA-N
MW351.46 g/mol
LogP0.50
Rot. Bonds12

About 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide

5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide (PubChem CID 155201882) has the molecular formula C16H29N7O2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide
PubChem CID155201882
Molecular FormulaC16H29N7O2
Molecular Weight351.46 g/mol
Exact Mass351.24
IUPAC Name5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide
SMILESCCCCCCNC(=O)c1ncc(C(=O)NCCCCN=C(N)N)[nH]1
InChIInChI=1S/C16H29N7O2/c1-2-3-4-5-8-20-15(25)13-22-11-12(23-13)14(24)19-9-6-7-10-21-16(17)18/h11H,2-10H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H4,17,18,21)
InChIKeyHZVBNUXMIJSCJN-UHFFFAOYSA-N
XLogP0.50
TPSA151.28 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide?
The IUPAC name of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide (CID 155201882) is 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide?
The canonical SMILES for 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide is CCCCCCNC(=O)c1ncc(C(=O)NCCCCN=C(N)N)[nH]1.
What is the InChIKey of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide?
The InChIKey is HZVBNUXMIJSCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O2/c1-2-3-4-5-8-20-15(25)13-22-11-12(23-13)14(24)19-9-6-7-10-21-16(17)18/h11H,2-10H2,1H3,(H,19,24)(H,20,25)(H,22,23)(H4,17,18,21).
What are the key properties of 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide?
5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide has a molecular weight of 351.46 g/mol, XLogP of 0.50, 12 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-(diaminomethylideneamino)butyl]-2-N-hexyl-1H-imidazole-2,5-dicarboxamide is sourced from PubChem (CID 155201882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).