3,6-bis(3-iodopropyl)piperazine-2,5-dione

C10H16I2N2O2 — CID 89339167

IUPAC3,6-bis(3-iodopropyl)piperazine-2,5-dione
SMILESO=C1NC(CCCI)C(=O)NC1CCCI
InChIInChI=1S/C10H16I2N2O2/c11-5-1-3-7-9(15)14-8(4-2-6-12)10(16)13-7/h7-8H,1-6H2,(H,13,16)(H,14,15)
InChIKeyGSSXIWPZMVDSAK-UHFFFAOYSA-N
MW450.06 g/mol
LogP1.40
Rot. Bonds6

About 3,6-bis(3-iodopropyl)piperazine-2,5-dione

3,6-bis(3-iodopropyl)piperazine-2,5-dione (PubChem CID 89339167) has the molecular formula C10H16I2N2O2 and a molecular weight of 450.06 g/mol. Its IUPAC name is 3,6-bis(3-iodopropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name3,6-bis(3-iodopropyl)piperazine-2,5-dione
PubChem CID89339167
Molecular FormulaC10H16I2N2O2
Molecular Weight450.06 g/mol
Exact Mass449.93
IUPAC Name3,6-bis(3-iodopropyl)piperazine-2,5-dione
SMILESO=C1NC(CCCI)C(=O)NC1CCCI
InChIInChI=1S/C10H16I2N2O2/c11-5-1-3-7-9(15)14-8(4-2-6-12)10(16)13-7/h7-8H,1-6H2,(H,13,16)(H,14,15)
InChIKeyGSSXIWPZMVDSAK-UHFFFAOYSA-N
XLogP1.40
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.06
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,6S)-3,6-bis(4-aminobutyl)piperazine-2,5-dione;dihydrochloride
CID 175673132
3-(4-aminobutyl)-6-pentylpiperazine-2,5-dione
CID 147838598
(3S,6R,9S,12R)-3,9-bis(4-aminobutyl)-6,12-dimethyl-1,4,7,10-tetrazacyclododecane-2,5,8,11-tetrone
CID 102389498
(3S,6R)-3-(2-methylpropyl)-6-pentylpiperazine-2,5-dione
CID 157372479
3-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]propanoic acid
CID 12071938
2-[(2S,5S)-5-(4-aminobutyl)-3,6-dioxopiperazin-2-yl]acetamide
CID 171116500
3-(4-methoxybutyl)-6-methylpiperazine-2,5-dione
CID 142043991
(3S,6S)-3,6-bis[4-[bis[(2S)-2-hydroxypropyl]amino]butyl]piperazine-2,5-dione
CID 118606202
(5R)-5-butylimidazolidine-2,4-dione
CID 51416195
N-[4-(5-ethyl-3,6-dioxopiperazin-2-yl)butyl]acetamide
CID 121016149
3-[4-(didodecylamino)butyl]-6-[4-[dodecyl(methyl)amino]butyl]piperazine-2,5-dione
CID 162120945
4-(3-oxoaziridin-2-yl)-N-[4-(3-oxoaziridin-2-yl)butyl]butanamide
CID 91306722

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-iodopropyl)piperazine-2,5-dione?
The IUPAC name of 3,6-bis(3-iodopropyl)piperazine-2,5-dione (CID 89339167) is 3,6-bis(3-iodopropyl)piperazine-2,5-dione.
What is the SMILES notation for 3,6-bis(3-iodopropyl)piperazine-2,5-dione?
The canonical SMILES for 3,6-bis(3-iodopropyl)piperazine-2,5-dione is O=C1NC(CCCI)C(=O)NC1CCCI.
What is the InChIKey of 3,6-bis(3-iodopropyl)piperazine-2,5-dione?
The InChIKey is GSSXIWPZMVDSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16I2N2O2/c11-5-1-3-7-9(15)14-8(4-2-6-12)10(16)13-7/h7-8H,1-6H2,(H,13,16)(H,14,15).
What are the key properties of 3,6-bis(3-iodopropyl)piperazine-2,5-dione?
3,6-bis(3-iodopropyl)piperazine-2,5-dione has a molecular weight of 450.06 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-iodopropyl)piperazine-2,5-dione is sourced from PubChem (CID 89339167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).