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

C30H56IN2P — CID 2783716

IUPAC1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
SMILESCCCCCCCCCCN1CN(CCCCCCCCCC)C[P+](C)(c2ccccc2)C1.[I-]
InChIInChI=1S/C30H56N2P.HI/c1-4-6-8-10-12-14-16-21-25-31-27-32(26-22-17-15-13-11-9-7-5-2)29-33(3,28-31)30-23-19-18-20-24-30;/h18-20,23-24H,4-17,21-22,25-29H2,1-3H3;1H/q+1;/p-1
InChIKeyFSNZNEKKEBVIQP-UHFFFAOYSA-M
MW602.67 g/mol
LogP5.73
Rot. Bonds19

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

1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide (PubChem CID 2783716) has the molecular formula C30H56IN2P and a molecular weight of 602.67 g/mol. Its IUPAC name is 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide.

Molecular Properties

Compound Name1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
PubChem CID2783716
Molecular FormulaC30H56IN2P
Molecular Weight602.67 g/mol
Exact Mass602.32
IUPAC Name1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide
SMILESCCCCCCCCCCN1CN(CCCCCCCCCC)C[P+](C)(c2ccccc2)C1.[I-]
InChIInChI=1S/C30H56N2P.HI/c1-4-6-8-10-12-14-16-21-25-31-27-32(26-22-17-15-13-11-9-7-5-2)29-33(3,28-31)30-23-19-18-20-24-30;/h18-20,23-24H,4-17,21-22,25-29H2,1-3H3;1H/q+1;/p-1
InChIKeyFSNZNEKKEBVIQP-UHFFFAOYSA-M
XLogP5.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.67
LogP ≤ 55.73
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 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
The IUPAC name of 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide (CID 2783716) is 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide.
What is the SMILES notation for 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
The canonical SMILES for 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide is CCCCCCCCCCN1CN(CCCCCCCCCC)C[P+](C)(c2ccccc2)C1.[I-].
What is the InChIKey of 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
The InChIKey is FSNZNEKKEBVIQP-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H56N2P.HI/c1-4-6-8-10-12-14-16-21-25-31-27-32(26-22-17-15-13-11-9-7-5-2)29-33(3,28-31)30-23-19-18-20-24-30;/h18-20,23-24H,4-17,21-22,25-29H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide?
1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide has a molecular weight of 602.67 g/mol, XLogP of 5.73, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-didecyl-5-methyl-5-phenyl-1,3,5-diazaphosphinan-5-ium iodide is sourced from PubChem (CID 2783716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).