2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione

C10H22BrN5O2P+ — CID 11987545

IUPAC2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione
SMILESCN(C)CCN(C)[P+]1(Br)N(C)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C10H22BrN5O2P/c1-12(2)7-8-13(3)19(11)15(5)9(17)14(4)10(18)16(19)6/h7-8H2,1-6H3/q+1
InChIKeyFYKNWAYRUIYZFC-UHFFFAOYSA-N
MW355.20 g/mol
LogP1.60
Rot. Bonds4

About 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione

2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione (PubChem CID 11987545) has the molecular formula C10H22BrN5O2P+ and a molecular weight of 355.20 g/mol. Its IUPAC name is 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione.

Molecular Properties

Compound Name2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione
PubChem CID11987545
Molecular FormulaC10H22BrN5O2P+
Molecular Weight355.20 g/mol
Exact Mass354.07
IUPAC Name2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione
SMILESCN(C)CCN(C)[P+]1(Br)N(C)C(=O)N(C)C(=O)N1C
InChIInChI=1S/C10H22BrN5O2P/c1-12(2)7-8-13(3)19(11)15(5)9(17)14(4)10(18)16(19)6/h7-8H2,1-6H3/q+1
InChIKeyFYKNWAYRUIYZFC-UHFFFAOYSA-N
XLogP1.60
TPSA50.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.20
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione?
The IUPAC name of 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione (CID 11987545) is 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione.
What is the SMILES notation for 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione?
The canonical SMILES for 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione is CN(C)CCN(C)[P+]1(Br)N(C)C(=O)N(C)C(=O)N1C.
What is the InChIKey of 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione?
The InChIKey is FYKNWAYRUIYZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22BrN5O2P/c1-12(2)7-8-13(3)19(11)15(5)9(17)14(4)10(18)16(19)6/h7-8H2,1-6H3/q+1.
What are the key properties of 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione?
2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione has a molecular weight of 355.20 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[2-(dimethylamino)ethyl-methylamino]-1,3,5-trimethyl-1,3,5,2-triazaphosphinan-2-ium-4,6-dione is sourced from PubChem (CID 11987545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).