4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine

C14H18IN5 — CID 118464429

IUPAC4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N=C(Nc2cccc(I)c2)N1
InChIInChI=1S/C14H18IN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
InChIKeyHMTGYTOCZCEPBI-UHFFFAOYSA-N
MW383.24 g/mol
LogP2.64
Rot. Bonds1

About 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine

4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (PubChem CID 118464429) has the molecular formula C14H18IN5 and a molecular weight of 383.24 g/mol. Its IUPAC name is 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.

Molecular Properties

Compound Name4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
PubChem CID118464429
Molecular FormulaC14H18IN5
Molecular Weight383.24 g/mol
Exact Mass383.06
IUPAC Name4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N=C(Nc2cccc(I)c2)N1
InChIInChI=1S/C14H18IN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20)
InChIKeyHMTGYTOCZCEPBI-UHFFFAOYSA-N
XLogP2.64
TPSA74.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The IUPAC name of 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine (CID 118464429) is 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine.
What is the SMILES notation for 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The canonical SMILES for 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is NC1=NC2(CCCCC2)N=C(Nc2cccc(I)c2)N1.
What is the InChIKey of 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
The InChIKey is HMTGYTOCZCEPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18IN5/c15-10-5-4-6-11(9-10)17-13-18-12(16)19-14(20-13)7-2-1-3-8-14/h4-6,9H,1-3,7-8H2,(H4,16,17,18,19,20).
What are the key properties of 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine?
4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine has a molecular weight of 383.24 g/mol, XLogP of 2.64, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(3-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,4-diene-2,4-diamine is sourced from PubChem (CID 118464429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).