4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium

C22H28N2P+ — CID 101484160

IUPAC4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium
SMILESCc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1
InChIInChI=1S/C22H28N2P/c1-13-9-15(3)21(16(4)10-13)23-19(7)20(8)24(25-23)22-17(5)11-14(2)12-18(22)6/h9-12H,1-8H3/q+1
InChIKeyOEJVNBLKQPKXGL-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.80
Rot. Bonds2

About 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium

4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium (PubChem CID 101484160) has the molecular formula C22H28N2P+ and a molecular weight of 351.45 g/mol. Its IUPAC name is 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium.

Molecular Properties

Compound Name4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium
PubChem CID101484160
Molecular FormulaC22H28N2P+
Molecular Weight351.45 g/mol
Exact Mass351.20
IUPAC Name4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium
SMILESCc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1
InChIInChI=1S/C22H28N2P/c1-13-9-15(3)21(16(4)10-13)23-19(7)20(8)24(25-23)22-17(5)11-14(2)12-18(22)6/h9-12H,1-8H3/q+1
InChIKeyOEJVNBLKQPKXGL-UHFFFAOYSA-N
XLogP5.80
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium?
The IUPAC name of 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium (CID 101484160) is 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium.
What is the SMILES notation for 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium?
The canonical SMILES for 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium is Cc1cc(C)c(-n2p[n+](-c3c(C)cc(C)cc3C)c(C)c2C)c(C)c1.
What is the InChIKey of 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium?
The InChIKey is OEJVNBLKQPKXGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2P/c1-13-9-15(3)21(16(4)10-13)23-19(7)20(8)24(25-23)22-17(5)11-14(2)12-18(22)6/h9-12H,1-8H3/q+1.
What are the key properties of 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium?
4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium has a molecular weight of 351.45 g/mol, XLogP of 5.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium is sourced from PubChem (CID 101484160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).