3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium

C30H41NO9P+ — CID 71361775

IUPAC3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
SMILESCOc1cc(OC)c([P+](CCCN)(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C30H41NO9P/c1-32-19-13-22(35-4)28(23(14-19)36-5)41(12-10-11-31,29-24(37-6)15-20(33-2)16-25(29)38-7)30-26(39-8)17-21(34-3)18-27(30)40-9/h13-18H,10-12,31H2,1-9H3/q+1
InChIKeySBJOVIORHHXBRQ-UHFFFAOYSA-N
MW590.63 g/mol
LogP3.41
Rot. Bonds15

About 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium

3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium (PubChem CID 71361775) has the molecular formula C30H41NO9P+ and a molecular weight of 590.63 g/mol. Its IUPAC name is 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium.

Molecular Properties

Compound Name3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
PubChem CID71361775
Molecular FormulaC30H41NO9P+
Molecular Weight590.63 g/mol
Exact Mass590.25
IUPAC Name3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium
SMILESCOc1cc(OC)c([P+](CCCN)(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1
InChIInChI=1S/C30H41NO9P/c1-32-19-13-22(35-4)28(23(14-19)36-5)41(12-10-11-31,29-24(37-6)15-20(33-2)16-25(29)38-7)30-26(39-8)17-21(34-3)18-27(30)40-9/h13-18H,10-12,31H2,1-9H3/q+1
InChIKeySBJOVIORHHXBRQ-UHFFFAOYSA-N
XLogP3.41
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.63
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
The IUPAC name of 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium (CID 71361775) is 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium.
What is the SMILES notation for 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
The canonical SMILES for 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium is COc1cc(OC)c([P+](CCCN)(c2c(OC)cc(OC)cc2OC)c2c(OC)cc(OC)cc2OC)c(OC)c1.
What is the InChIKey of 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
The InChIKey is SBJOVIORHHXBRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NO9P/c1-32-19-13-22(35-4)28(23(14-19)36-5)41(12-10-11-31,29-24(37-6)15-20(33-2)16-25(29)38-7)30-26(39-8)17-21(34-3)18-27(30)40-9/h13-18H,10-12,31H2,1-9H3/q+1.
What are the key properties of 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium?
3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium has a molecular weight of 590.63 g/mol, XLogP of 3.41, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl-tris(2,4,6-trimethoxyphenyl)phosphanium is sourced from PubChem (CID 71361775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).