acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium

C24H47N3O11P+ — CID 91339530

IUPACacetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
SMILESCCCC[N+](C)(OC(C)=O)C(N)=NP(=O)(OC(OC(=O)OCCC)C(C)C)OC(OC(=O)OCCC)C(C)C
InChIInChI=1S/C24H47N3O11P/c1-10-13-14-27(9,36-19(8)28)22(25)26-39(31,37-20(17(4)5)34-23(29)32-15-11-2)38-21(18(6)7)35-24(30)33-16-12-3/h17-18,20-21H,10-16H2,1-9H3,(H2,25,26,31)/q+1
InChIKeyFFYJDTQMYCQGJA-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.26
Rot. Bonds16

About acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium

acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium (PubChem CID 91339530) has the molecular formula C24H47N3O11P+ and a molecular weight of 584.62 g/mol. Its IUPAC name is acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium.

Molecular Properties

Compound Nameacetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
PubChem CID91339530
Molecular FormulaC24H47N3O11P+
Molecular Weight584.62 g/mol
Exact Mass584.29
IUPAC Nameacetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
SMILESCCCC[N+](C)(OC(C)=O)C(N)=NP(=O)(OC(OC(=O)OCCC)C(C)C)OC(OC(=O)OCCC)C(C)C
InChIInChI=1S/C24H47N3O11P/c1-10-13-14-27(9,36-19(8)28)22(25)26-39(31,37-20(17(4)5)34-23(29)32-15-11-2)38-21(18(6)7)35-24(30)33-16-12-3/h17-18,20-21H,10-16H2,1-9H3,(H2,25,26,31)/q+1
InChIKeyFFYJDTQMYCQGJA-UHFFFAOYSA-N
XLogP5.26
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500584.62
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium
CID 91148012
acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium
CID 91286844
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium
CID 91105349
[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
CID 173178965
2-[[N'-bis(2-methyl-1-pentoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 91378113
acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium
CID 91280428
acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium
CID 91807467
2-[[N'-bis(2-methyl-1-octoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91365761
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
2-[[N'-bis[2-methyl-1-(2-phenylethoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-3-methylbutanoic acid
CID 90887016
2-[[N'-bis[2-methyl-1-(3-phenylpropoxycarbonyloxy)propoxy]phosphorylcarbamimidoyl]-methylamino]-2-cyclohexylacetic acid
CID 90689607

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium?
The IUPAC name of acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium (CID 91339530) is acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium.
What is the SMILES notation for acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium?
The canonical SMILES for acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium is CCCC[N+](C)(OC(C)=O)C(N)=NP(=O)(OC(OC(=O)OCCC)C(C)C)OC(OC(=O)OCCC)C(C)C.
What is the InChIKey of acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium?
The InChIKey is FFYJDTQMYCQGJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O11P/c1-10-13-14-27(9,36-19(8)28)22(25)26-39(31,37-20(17(4)5)34-23(29)32-15-11-2)38-21(18(6)7)35-24(30)33-16-12-3/h17-18,20-21H,10-16H2,1-9H3,(H2,25,26,31)/q+1.
What are the key properties of acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium?
acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium has a molecular weight of 584.62 g/mol, XLogP of 5.26, 16 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium is sourced from PubChem (CID 91339530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).