acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium

C24H47N3O11P+ — CID 91148012

IUPACacetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium
SMILESCCCOC(=O)OC(OP(=O)(N=C(N)[N+](C)(CC)OC(C)=O)OC(OC(=O)OCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H47N3O11P/c1-12-15-32-21(29)34-18(23(5,6)7)37-39(31,26-20(25)27(11,14-3)36-17(4)28)38-19(24(8,9)10)35-22(30)33-16-13-2/h18-19H,12-16H2,1-11H3,(H2,25,26,31)/q+1
InChIKeyXDUCBSFJSYKCQY-UHFFFAOYSA-N
MW584.62 g/mol
LogP5.26
Rot. Bonds12

About acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium

acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium (PubChem CID 91148012) has the molecular formula C24H47N3O11P+ and a molecular weight of 584.62 g/mol. Its IUPAC name is acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium.

Molecular Properties

Compound Nameacetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium
PubChem CID91148012
Molecular FormulaC24H47N3O11P+
Molecular Weight584.62 g/mol
Exact Mass584.29
IUPAC Nameacetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium
SMILESCCCOC(=O)OC(OP(=O)(N=C(N)[N+](C)(CC)OC(C)=O)OC(OC(=O)OCCC)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C24H47N3O11P/c1-12-15-32-21(29)34-18(23(5,6)7)37-39(31,26-20(25)27(11,14-3)36-17(4)28)38-19(24(8,9)10)35-22(30)33-16-13-2/h18-19H,12-16H2,1-11H3,(H2,25,26,31)/q+1
InChIKeyXDUCBSFJSYKCQY-UHFFFAOYSA-N
XLogP5.26
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
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-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-butyl-methylazanium
CID 91339530
acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium
CID 91286844
acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium
CID 91807467
acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium
CID 91280428
acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium
CID 91105349
2-[[N'-bis(2-methyl-1-propoxycarbonyloxybutoxy)phosphorylcarbamimidoyl]-methylamino]butanoic acid
CID 91041436
[1-[amino-(2-methyl-1-propoxycarbonyloxypropoxy)phosphoryl]oxy-2-methylpropyl] propyl carbonate
CID 173178965
butyl 2-[[N'-bis(2-methyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-methylamino]acetate
CID 154433157
1-methoxypropane;methyl propyl carbonate
CID 159112216
acetic acid;methane;propoxycarbonyl acetate
CID 160736833
propyl 2-acetyloxybutanoate
CID 141161519
acetamide;propyl 2-methyl-3-nitrososulfanylpropanoate
CID 177062947

Frequently Asked Questions

What is the IUPAC name of acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium?
The IUPAC name of acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium (CID 91148012) is acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium.
What is the SMILES notation for acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium?
The canonical SMILES for acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium is CCCOC(=O)OC(OP(=O)(N=C(N)[N+](C)(CC)OC(C)=O)OC(OC(=O)OCCC)C(C)(C)C)C(C)(C)C.
What is the InChIKey of acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium?
The InChIKey is XDUCBSFJSYKCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47N3O11P/c1-12-15-32-21(29)34-18(23(5,6)7)37-39(31,26-20(25)27(11,14-3)36-17(4)28)38-19(24(8,9)10)35-22(30)33-16-13-2/h18-19H,12-16H2,1-11H3,(H2,25,26,31)/q+1.
What are the key properties of acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium?
acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium has a molecular weight of 584.62 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium is sourced from PubChem (CID 91148012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).