1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea

C14H28N16O — CID 145072168

IUPAC1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea
SMILESCNCCCCCCNC(=O)Nc1nc(N)n(/C(N)=N/N=C(\N)n2nc(N)nc2N)n1
InChIInChI=1S/C14H28N16O/c1-20-6-4-2-3-5-7-21-14(31)24-13-23-10(17)30(28-13)12(19)26-25-11(18)29-9(16)22-8(15)27-29/h20H,2-7H2,1H3,(H2,18,25)(H2,19,26)(H4,15,16,22,27)(H4,17,21,23,24,28,31)
InChIKeyIFCWRIZOHGESLU-UHFFFAOYSA-N
MW436.49 g/mol
LogP-2.54
Rot. Bonds9

About 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea

1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea (PubChem CID 145072168) has the molecular formula C14H28N16O and a molecular weight of 436.49 g/mol. Its IUPAC name is 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea.

Molecular Properties

Compound Name1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea
PubChem CID145072168
Molecular FormulaC14H28N16O
Molecular Weight436.49 g/mol
Exact Mass436.26
IUPAC Name1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea
SMILESCNCCCCCCNC(=O)Nc1nc(N)n(/C(N)=N/N=C(\N)n2nc(N)nc2N)n1
InChIInChI=1S/C14H28N16O/c1-20-6-4-2-3-5-7-21-14(31)24-13-23-10(17)30(28-13)12(19)26-25-11(18)29-9(16)22-8(15)27-29/h20H,2-7H2,1H3,(H2,18,25)(H2,19,26)(H4,15,16,22,27)(H4,17,21,23,24,28,31)
InChIKeyIFCWRIZOHGESLU-UHFFFAOYSA-N
XLogP-2.54
TPSA269.40 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500436.49
LogP ≤ 5-2.54
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea?
The IUPAC name of 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea (CID 145072168) is 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea.
What is the SMILES notation for 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea?
The canonical SMILES for 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea is CNCCCCCCNC(=O)Nc1nc(N)n(/C(N)=N/N=C(\N)n2nc(N)nc2N)n1.
What is the InChIKey of 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea?
The InChIKey is IFCWRIZOHGESLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N16O/c1-20-6-4-2-3-5-7-21-14(31)24-13-23-10(17)30(28-13)12(19)26-25-11(18)29-9(16)22-8(15)27-29/h20H,2-7H2,1H3,(H2,18,25)(H2,19,26)(H4,15,16,22,27)(H4,17,21,23,24,28,31).
What are the key properties of 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea?
1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea has a molecular weight of 436.49 g/mol, XLogP of -2.54, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-[(E)-N'-[(E)-[amino-(3,5-diamino-1,2,4-triazol-1-yl)methylidene]amino]carbamimidoyl]-1,2,4-triazol-3-yl]-3-[6-(methylamino)hexyl]urea is sourced from PubChem (CID 145072168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).