acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium

C24H45N3O11P+ — CID 91105349

IUPACacetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium
SMILESCCOC(=O)OC(OP(=O)(N=C(N)[N+](C)(OC(C)=O)C1CCCCC1)OC(OC(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C24H45N3O11P/c1-9-32-23(29)34-20(16(3)4)37-39(31,38-21(17(5)6)35-24(30)33-10-2)26-22(25)27(8,36-18(7)28)19-14-12-11-13-15-19/h16-17,19-21H,9-15H2,1-8H3,(H2,25,26,31)/q+1
InChIKeyLIGMFJGPRHIXQY-UHFFFAOYSA-N
MW582.61 g/mol
LogP5.01
Rot. Bonds12

About acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium

acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium (PubChem CID 91105349) has the molecular formula C24H45N3O11P+ and a molecular weight of 582.61 g/mol. Its IUPAC name is acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium.

Molecular Properties

Compound Nameacetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium
PubChem CID91105349
Molecular FormulaC24H45N3O11P+
Molecular Weight582.61 g/mol
Exact Mass582.28
IUPAC Nameacetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium
SMILESCCOC(=O)OC(OP(=O)(N=C(N)[N+](C)(OC(C)=O)C1CCCCC1)OC(OC(=O)OCC)C(C)C)C(C)C
InChIInChI=1S/C24H45N3O11P/c1-9-32-23(29)34-20(16(3)4)37-39(31,38-21(17(5)6)35-24(30)33-10-2)26-22(25)27(8,36-18(7)28)19-14-12-11-13-15-19/h16-17,19-21H,9-15H2,1-8H3,(H2,25,26,31)/q+1
InChIKeyLIGMFJGPRHIXQY-UHFFFAOYSA-N
XLogP5.01
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 55.01
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(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium?
The IUPAC name of acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium (CID 91105349) is acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium.
What is the SMILES notation for acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium?
The canonical SMILES for acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium is CCOC(=O)OC(OP(=O)(N=C(N)[N+](C)(OC(C)=O)C1CCCCC1)OC(OC(=O)OCC)C(C)C)C(C)C.
What is the InChIKey of acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium?
The InChIKey is LIGMFJGPRHIXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N3O11P/c1-9-32-23(29)34-20(16(3)4)37-39(31,38-21(17(5)6)35-24(30)33-10-2)26-22(25)27(8,36-18(7)28)19-14-12-11-13-15-19/h16-17,19-21H,9-15H2,1-8H3,(H2,25,26,31)/q+1.
What are the key properties of acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium?
acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium has a molecular weight of 582.61 g/mol, XLogP of 5.01, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[N'-bis(1-ethoxycarbonyloxy-2-methylpropoxy)phosphorylcarbamimidoyl]-cyclohexyl-methylazanium is sourced from PubChem (CID 91105349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).