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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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).