1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine

C11H28N8 — CID 176540909

IUPAC1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCNCCCNCCCN=C(N)N
InChIInChI=1S/C11H28N8/c12-10(13)18-8-2-6-16-4-1-5-17-7-3-9-19-11(14)15/h16-17H,1-9H2,(H4,12,13,18)(H4,14,15,19)
InChIKeyMVXQNZYLBAWZOC-UHFFFAOYSA-N
MW272.40 g/mol
LogP-1.91
Rot. Bonds12

About 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine

1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine (PubChem CID 176540909) has the molecular formula C11H28N8 and a molecular weight of 272.40 g/mol. Its IUPAC name is 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine.

Molecular Properties

Compound Name1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine
PubChem CID176540909
Molecular FormulaC11H28N8
Molecular Weight272.40 g/mol
Exact Mass272.24
IUPAC Name1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine
SMILES[H]/N=C(\N)NCCCNCCCNCCCN=C(N)N
InChIInChI=1S/C11H28N8/c12-10(13)18-8-2-6-16-4-1-5-17-7-3-9-19-11(14)15/h16-17H,1-9H2,(H4,12,13,18)(H4,14,15,19)
InChIKeyMVXQNZYLBAWZOC-UHFFFAOYSA-N
XLogP-1.91
TPSA150.36 Ų
H-Bond Donors7
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500272.40
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
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 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine?
The IUPAC name of 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine (CID 176540909) is 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine.
What is the SMILES notation for 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine?
The canonical SMILES for 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine is [H]/N=C(\N)NCCCNCCCNCCCN=C(N)N.
What is the InChIKey of 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine?
The InChIKey is MVXQNZYLBAWZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H28N8/c12-10(13)18-8-2-6-16-4-1-5-17-7-3-9-19-11(14)15/h16-17H,1-9H2,(H4,12,13,18)(H4,14,15,19).
What are the key properties of 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine?
1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine has a molecular weight of 272.40 g/mol, XLogP of -1.91, 12 rotatable bonds, 7 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[3-(diaminomethylideneamino)propylamino]propylamino]propyl]guanidine is sourced from PubChem (CID 176540909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).