3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium

C14H32N2O5P+ — CID 59105482

IUPAC3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium
SMILESCC(C)C(C)(C)C(=O)NCC[N+](C)(C)CCCP(=O)(O)OO
InChIInChI=1S/C14H31N2O5P/c1-12(2)14(3,4)13(17)15-8-10-16(5,6)9-7-11-22(19,20)21-18/h12H,7-11H2,1-6H3,(H2-,15,17,18,19,20)/p+1
InChIKeyMJNXQTCXUXGOPC-UHFFFAOYSA-O
MW339.39 g/mol
LogP1.93
Rot. Bonds10

About 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium

3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium (PubChem CID 59105482) has the molecular formula C14H32N2O5P+ and a molecular weight of 339.39 g/mol. Its IUPAC name is 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium.

Molecular Properties

Compound Name3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium
PubChem CID59105482
Molecular FormulaC14H32N2O5P+
Molecular Weight339.39 g/mol
Exact Mass339.20
IUPAC Name3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium
SMILESCC(C)C(C)(C)C(=O)NCC[N+](C)(C)CCCP(=O)(O)OO
InChIInChI=1S/C14H31N2O5P/c1-12(2)14(3,4)13(17)15-8-10-16(5,6)9-7-11-22(19,20)21-18/h12H,7-11H2,1-6H3,(H2-,15,17,18,19,20)/p+1
InChIKeyMJNXQTCXUXGOPC-UHFFFAOYSA-O
XLogP1.93
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium?
The IUPAC name of 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium (CID 59105482) is 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium.
What is the SMILES notation for 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium?
The canonical SMILES for 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium is CC(C)C(C)(C)C(=O)NCC[N+](C)(C)CCCP(=O)(O)OO.
What is the InChIKey of 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium?
The InChIKey is MJNXQTCXUXGOPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H31N2O5P/c1-12(2)14(3,4)13(17)15-8-10-16(5,6)9-7-11-22(19,20)21-18/h12H,7-11H2,1-6H3,(H2-,15,17,18,19,20)/p+1.
What are the key properties of 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium?
3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium has a molecular weight of 339.39 g/mol, XLogP of 1.93, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroperoxy(hydroxy)phosphoryl]propyl-dimethyl-[2-(2,2,3-trimethylbutanoylamino)ethyl]azanium is sourced from PubChem (CID 59105482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).