(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium

C24H50O2P+ — CID 177451904

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)CC1COC(C)(C)O1
InChIInChI=1S/C24H50O2P/c1-6-9-12-15-18-27(19-16-13-10-7-2,20-17-14-11-8-3)22-23-21-25-24(4,5)26-23/h23H,6-22H2,1-5H3/q+1
InChIKeyKGZRIBKDZDYOJC-UHFFFAOYSA-N
MW401.64 g/mol
LogP7.90
Rot. Bonds17

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium (PubChem CID 177451904) has the molecular formula C24H50O2P+ and a molecular weight of 401.64 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
PubChem CID177451904
Molecular FormulaC24H50O2P+
Molecular Weight401.64 g/mol
Exact Mass401.35
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium
SMILESCCCCCC[P+](CCCCCC)(CCCCCC)CC1COC(C)(C)O1
InChIInChI=1S/C24H50O2P/c1-6-9-12-15-18-27(19-16-13-10-7-2,20-17-14-11-8-3)22-23-21-25-24(4,5)26-23/h23H,6-22H2,1-5H3/q+1
InChIKeyKGZRIBKDZDYOJC-UHFFFAOYSA-N
XLogP7.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium (CID 177451904) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium is CCCCCC[P+](CCCCCC)(CCCCCC)CC1COC(C)(C)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium?
The InChIKey is KGZRIBKDZDYOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50O2P/c1-6-9-12-15-18-27(19-16-13-10-7-2,20-17-14-11-8-3)22-23-21-25-24(4,5)26-23/h23H,6-22H2,1-5H3/q+1.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium has a molecular weight of 401.64 g/mol, XLogP of 7.90, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl-trihexylphosphanium is sourced from PubChem (CID 177451904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).