acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium

C23H37N3O11P+ — CID 91807467

IUPACacetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium
SMILESCCCOC(=O)OCCOP(=O)(N=C(N)[N+](C)(Cc1ccccc1)OC(C)=O)OCCOC(=O)OCCC
InChIInChI=1S/C23H37N3O11P/c1-5-12-31-22(28)33-14-16-35-38(30,36-17-15-34-23(29)32-13-6-2)25-21(24)26(4,37-19(3)27)18-20-10-8-7-9-11-20/h7-11H,5-6,12-18H2,1-4H3,(H2,24,25,30)/q+1
InChIKeyRVGMKBDZFNBFIA-UHFFFAOYSA-N
MW562.53 g/mol
LogP3.69
Rot. Bonds15

About acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium

acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium (PubChem CID 91807467) has the molecular formula C23H37N3O11P+ and a molecular weight of 562.53 g/mol. Its IUPAC name is acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium.

Molecular Properties

Compound Nameacetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium
PubChem CID91807467
Molecular FormulaC23H37N3O11P+
Molecular Weight562.53 g/mol
Exact Mass562.22
IUPAC Nameacetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium
SMILESCCCOC(=O)OCCOP(=O)(N=C(N)[N+](C)(Cc1ccccc1)OC(C)=O)OCCOC(=O)OCCC
InChIInChI=1S/C23H37N3O11P/c1-5-12-31-22(28)33-14-16-35-38(30,36-17-15-34-23(29)32-13-6-2)25-21(24)26(4,37-19(3)27)18-20-10-8-7-9-11-20/h7-11H,5-6,12-18H2,1-4H3,(H2,24,25,30)/q+1
InChIKeyRVGMKBDZFNBFIA-UHFFFAOYSA-N
XLogP3.69
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.53
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium
CID 91280428
propyl 2-[[(E)-N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520465
acetyloxy-[N'-bis(2,2-dimethyl-1-propoxycarbonyloxypropoxy)phosphorylcarbamimidoyl]-ethyl-methylazanium
CID 91148012
butyl 2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433247
2-[[N'-[bis[3-(3-phenylpropoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]butanoic acid
CID 91171245
2-[[N'-[bis(4-pentoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 90761533
propyl acetate;propyl benzoate
CID 123140515
2-[[N'-[bis[4-(2-phenylethoxycarbonyloxy)butoxy]phosphoryl]carbamimidoyl]-methylamino]propanoic acid
CID 90697819
2-[[N'-[bis(3-phenylmethoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylamino]pentanoic acid
CID 90779524
ethyl 2-[[(E)-N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylamino]acetate
CID 140520240
2-[[N'-[bis(4-ethoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methylamino]-3-phenylpropanoic acid
CID 91498952
propan-2-yl 2-[[N'-[bis[3-(2-phenylethoxycarbonyloxy)propoxy]phosphoryl]carbamimidoyl]-methylamino]acetate
CID 154433242

Frequently Asked Questions

What is the IUPAC name of acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium?
The IUPAC name of acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium (CID 91807467) is acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium.
What is the SMILES notation for acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium?
The canonical SMILES for acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium is CCCOC(=O)OCCOP(=O)(N=C(N)[N+](C)(Cc1ccccc1)OC(C)=O)OCCOC(=O)OCCC.
What is the InChIKey of acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium?
The InChIKey is RVGMKBDZFNBFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O11P/c1-5-12-31-22(28)33-14-16-35-38(30,36-17-15-34-23(29)32-13-6-2)25-21(24)26(4,37-19(3)27)18-20-10-8-7-9-11-20/h7-11H,5-6,12-18H2,1-4H3,(H2,24,25,30)/q+1.
What are the key properties of acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium?
acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium has a molecular weight of 562.53 g/mol, XLogP of 3.69, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-benzyl-[N'-[bis(2-propoxycarbonyloxyethoxy)phosphoryl]carbamimidoyl]-methylazanium is sourced from PubChem (CID 91807467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).