tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium

C27H36IN3P+ — CID 162656850

IUPACtris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium
SMILESCN(C)c1ccc([P+](CCCI)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H36IN3P/c1-29(2)22-8-14-25(15-9-22)32(21-7-20-28,26-16-10-23(11-17-26)30(3)4)27-18-12-24(13-19-27)31(5)6/h8-19H,7,20-21H2,1-6H3/q+1
InChIKeyNRHMMGBPQLSRCO-UHFFFAOYSA-N
MW560.48 g/mol
LogP5.00
Rot. Bonds9

About tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium

tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium (PubChem CID 162656850) has the molecular formula C27H36IN3P+ and a molecular weight of 560.48 g/mol. Its IUPAC name is tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium.

Molecular Properties

Compound Nametris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium
PubChem CID162656850
Molecular FormulaC27H36IN3P+
Molecular Weight560.48 g/mol
Exact Mass560.17
IUPAC Nametris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium
SMILESCN(C)c1ccc([P+](CCCI)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C27H36IN3P/c1-29(2)22-8-14-25(15-9-22)32(21-7-20-28,26-16-10-23(11-17-26)30(3)4)27-18-12-24(13-19-27)31(5)6/h8-19H,7,20-21H2,1-6H3/q+1
InChIKeyNRHMMGBPQLSRCO-UHFFFAOYSA-N
XLogP5.00
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.48
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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 tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium?
The IUPAC name of tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium (CID 162656850) is tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium.
What is the SMILES notation for tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium?
The canonical SMILES for tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium is CN(C)c1ccc([P+](CCCI)(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium?
The InChIKey is NRHMMGBPQLSRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36IN3P/c1-29(2)22-8-14-25(15-9-22)32(21-7-20-28,26-16-10-23(11-17-26)30(3)4)27-18-12-24(13-19-27)31(5)6/h8-19H,7,20-21H2,1-6H3/q+1.
What are the key properties of tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium?
tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium has a molecular weight of 560.48 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris[4-(dimethylamino)phenyl]-(3-iodopropyl)phosphanium is sourced from PubChem (CID 162656850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).