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

C20H24BrN2P — CID 139102064

IUPAC1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)p2)c(C)c1.[Br-]
InChIInChI=1S/C20H24N2P.BrH/c1-13-9-15(3)19(16(4)10-13)21-7-8-22(23-21)20-17(5)11-14(2)12-18(20)6;/h7-12H,1-6H3;1H/q+1;/p-1
InChIKeyUKYZJSBRYGEMGH-UHFFFAOYSA-M
MW403.30 g/mol
LogP2.19
Rot. Bonds2

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

1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide (PubChem CID 139102064) has the molecular formula C20H24BrN2P and a molecular weight of 403.30 g/mol. Its IUPAC name is 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide.

Molecular Properties

Compound Name1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide
PubChem CID139102064
Molecular FormulaC20H24BrN2P
Molecular Weight403.30 g/mol
Exact Mass402.09
IUPAC Name1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide
SMILESCc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)p2)c(C)c1.[Br-]
InChIInChI=1S/C20H24N2P.BrH/c1-13-9-15(3)19(16(4)10-13)21-7-8-22(23-21)20-17(5)11-14(2)12-18(20)6;/h7-12H,1-6H3;1H/q+1;/p-1
InChIKeyUKYZJSBRYGEMGH-UHFFFAOYSA-M
XLogP2.19
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide?
The IUPAC name of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide (CID 139102064) is 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide.
What is the SMILES notation for 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide?
The canonical SMILES for 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide is Cc1cc(C)c(-n2cc[n+](-c3c(C)cc(C)cc3C)p2)c(C)c1.[Br-].
What is the InChIKey of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide?
The InChIKey is UKYZJSBRYGEMGH-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N2P.BrH/c1-13-9-15(3)19(16(4)10-13)21-7-8-22(23-21)20-17(5)11-14(2)12-18(20)6;/h7-12H,1-6H3;1H/q+1;/p-1.
What are the key properties of 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide?
1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide has a molecular weight of 403.30 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,4,6-trimethylphenyl)-1,3,2-diazaphosphol-1-ium bromide is sourced from PubChem (CID 139102064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).