3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide

C6H12I3N3 — CID 175672770

IUPAC3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide
SMILESI[I-]I.NCCC[n+]1cc[nH]c1
InChIInChI=1S/C6H11N3.I3/c7-2-1-4-9-5-3-8-6-9;1-3-2/h3,5-6H,1-2,4,7H2;/q;-1/p+1
InChIKeyVQRDQTUADXVYKN-UHFFFAOYSA-O
MW506.90 g/mol
LogP-1.57
Rot. Bonds3

About 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide

3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide (PubChem CID 175672770) has the molecular formula C6H12I3N3 and a molecular weight of 506.90 g/mol. Its IUPAC name is 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide.

Molecular Properties

Compound Name3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide
PubChem CID175672770
Molecular FormulaC6H12I3N3
Molecular Weight506.90 g/mol
Exact Mass506.82
IUPAC Name3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide
SMILESI[I-]I.NCCC[n+]1cc[nH]c1
InChIInChI=1S/C6H11N3.I3/c7-2-1-4-9-5-3-8-6-9;1-3-2/h3,5-6H,1-2,4,7H2;/q;-1/p+1
InChIKeyVQRDQTUADXVYKN-UHFFFAOYSA-O
XLogP-1.57
TPSA45.69 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.90
LogP ≤ 5-1.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide?
The IUPAC name of 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide (CID 175672770) is 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide.
What is the SMILES notation for 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide?
The canonical SMILES for 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide is I[I-]I.NCCC[n+]1cc[nH]c1.
What is the InChIKey of 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide?
The InChIKey is VQRDQTUADXVYKN-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H11N3.I3/c7-2-1-4-9-5-3-8-6-9;1-3-2/h3,5-6H,1-2,4,7H2;/q;-1/p+1.
What are the key properties of 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide?
3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide has a molecular weight of 506.90 g/mol, XLogP of -1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-3-ium-3-yl)propan-1-amine triiodide is sourced from PubChem (CID 175672770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).