5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide

C26H48IN2P — CID 2783737

IUPAC5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
SMILESCCCCCCCCN1CN(CCCCCCCC)C[P+](C)(c2ccccc2)C1.[I-]
InChIInChI=1S/C26H48N2P.HI/c1-4-6-8-10-12-17-21-27-23-28(22-18-13-11-9-7-5-2)25-29(3,24-27)26-19-15-14-16-20-26;/h14-16,19-20H,4-13,17-18,21-25H2,1-3H3;1H/q+1;/p-1
InChIKeyWOEVNDKKEKILOK-UHFFFAOYSA-M
MW546.56 g/mol
LogP4.17
Rot. Bonds15

About 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide

5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide (PubChem CID 2783737) has the molecular formula C26H48IN2P and a molecular weight of 546.56 g/mol. Its IUPAC name is 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide.

Molecular Properties

Compound Name5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
PubChem CID2783737
Molecular FormulaC26H48IN2P
Molecular Weight546.56 g/mol
Exact Mass546.26
IUPAC Name5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
SMILESCCCCCCCCN1CN(CCCCCCCC)C[P+](C)(c2ccccc2)C1.[I-]
InChIInChI=1S/C26H48N2P.HI/c1-4-6-8-10-12-17-21-27-23-28(22-18-13-11-9-7-5-2)25-29(3,24-27)26-19-15-14-16-20-26;/h14-16,19-20H,4-13,17-18,21-25H2,1-3H3;1H/q+1;/p-1
InChIKeyWOEVNDKKEKILOK-UHFFFAOYSA-M
XLogP4.17
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.56
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
The IUPAC name of 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide (CID 2783737) is 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide.
What is the SMILES notation for 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
The canonical SMILES for 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide is CCCCCCCCN1CN(CCCCCCCC)C[P+](C)(c2ccccc2)C1.[I-].
What is the InChIKey of 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
The InChIKey is WOEVNDKKEKILOK-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H48N2P.HI/c1-4-6-8-10-12-17-21-27-23-28(22-18-13-11-9-7-5-2)25-29(3,24-27)26-19-15-14-16-20-26;/h14-16,19-20H,4-13,17-18,21-25H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide has a molecular weight of 546.56 g/mol, XLogP of 4.17, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,3-dioctyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide is sourced from PubChem (CID 2783737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).