3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium

C5H13INP+2 — CID 163561409

IUPAC3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium
SMILESCC1[NH+](C)C[P+]1(C)I
InChIInChI=1S/C5H12INP/c1-5-7(2)4-8(5,3)6/h5H,4H2,1-3H3/q+1/p+1
InChIKeyNWLNCAWIJSSUIR-UHFFFAOYSA-O
MW245.04 g/mol
LogP0.82
Rot. Bonds

About 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium

3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium (PubChem CID 163561409) has the molecular formula C5H13INP+2 and a molecular weight of 245.04 g/mol. Its IUPAC name is 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium.

Molecular Properties

Compound Name3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium
PubChem CID163561409
Molecular FormulaC5H13INP+2
Molecular Weight245.04 g/mol
Exact Mass244.98
IUPAC Name3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium
SMILESCC1[NH+](C)C[P+]1(C)I
InChIInChI=1S/C5H12INP/c1-5-7(2)4-8(5,3)6/h5H,4H2,1-3H3/q+1/p+1
InChIKeyNWLNCAWIJSSUIR-UHFFFAOYSA-O
XLogP0.82
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.04
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethylaziridin-1-ium
CID 59383272
1,2,3-trimethylazetidin-1-ium
CID 163413657
1,2-diiodo-3-methylcyclopentane
CID 149209200
2-methyl-1-oxidoazetidin-1-ium
CID 173207322
1,2,3-trimethyl-1,3-diazinan-1-ium tetrafluoroborate
CID 87115116
4-iodo-5-methyl-1,3-diazinane
CID 155155495
1,3-diiodo-2-methylcyclohexane
CID 146238386
2,3-dimethylbicyclo[2.1.0]pentane
CID 91187762
(2S,4R,5R)-1,2,5-trimethylpiperidin-1-ium-4-ol
CID 7201099
2-iodo-4,6-dimethyl-1,3-dioxane
CID 129213139
(2S,6R)-1,4-diiodo-2,6-dimethylpiperazine
CID 160927554
1-iodo-2-methylcyclohexane
CID 527569

Frequently Asked Questions

What is the IUPAC name of 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium?
The IUPAC name of 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium (CID 163561409) is 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium.
What is the SMILES notation for 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium?
The canonical SMILES for 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium is CC1[NH+](C)C[P+]1(C)I.
What is the InChIKey of 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium?
The InChIKey is NWLNCAWIJSSUIR-UHFFFAOYSA-O. The full InChI is InChI=1S/C5H12INP/c1-5-7(2)4-8(5,3)6/h5H,4H2,1-3H3/q+1/p+1.
What are the key properties of 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium?
3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium has a molecular weight of 245.04 g/mol, XLogP of 0.82, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-1,2,3-trimethyl-1,3-azaphosphetidine-1,3-diium is sourced from PubChem (CID 163561409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).