acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium

C25H41N3O11P+ — CID 91280428

IUPACacetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium
SMILESCCCOC(=O)OCCCOP(=O)(N=C(N)[N+](C)(Cc1ccccc1)OC(C)=O)OCCCOC(=O)OCCC
InChIInChI=1S/C25H41N3O11P/c1-5-14-33-24(30)35-16-10-18-37-40(32,38-19-11-17-36-25(31)34-15-6-2)27-23(26)28(4,39-21(3)29)20-22-12-8-7-9-13-22/h7-9,12-13H,5-6,10-11,14-20H2,1-4H3,(H2,26,27,32)/q+1
InChIKeyYHYGQVYLWUSBRH-UHFFFAOYSA-N
MW590.59 g/mol
LogP4.47
Rot. Bonds17

About acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium

acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium (PubChem CID 91280428) has the molecular formula C25H41N3O11P+ and a molecular weight of 590.59 g/mol. Its IUPAC name is acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium.

Molecular Properties

Compound Nameacetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium
PubChem CID91280428
Molecular FormulaC25H41N3O11P+
Molecular Weight590.59 g/mol
Exact Mass590.25
IUPAC Nameacetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium
SMILESCCCOC(=O)OCCCOP(=O)(N=C(N)[N+](C)(Cc1ccccc1)OC(C)=O)OCCCOC(=O)OCCC
InChIInChI=1S/C25H41N3O11P/c1-5-14-33-24(30)35-16-10-18-37-40(32,38-19-11-17-36-25(31)34-15-6-2)27-23(26)28(4,39-21(3)29)20-22-12-8-7-9-13-22/h7-9,12-13H,5-6,10-11,14-20H2,1-4H3,(H2,26,27,32)/q+1
InChIKeyYHYGQVYLWUSBRH-UHFFFAOYSA-N
XLogP4.47
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.59
LogP ≤ 54.47
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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Frequently Asked Questions

What is the IUPAC name of acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium?
The IUPAC name of acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium (CID 91280428) is acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium.
What is the SMILES notation for acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium?
The canonical SMILES for acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium is CCCOC(=O)OCCCOP(=O)(N=C(N)[N+](C)(Cc1ccccc1)OC(C)=O)OCCCOC(=O)OCCC.
What is the InChIKey of acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium?
The InChIKey is YHYGQVYLWUSBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41N3O11P/c1-5-14-33-24(30)35-16-10-18-37-40(32,38-19-11-17-36-25(31)34-15-6-2)27-23(26)28(4,39-21(3)29)20-22-12-8-7-9-13-22/h7-9,12-13H,5-6,10-11,14-20H2,1-4H3,(H2,26,27,32)/q+1.
What are the key properties of acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium?
acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium has a molecular weight of 590.59 g/mol, XLogP of 4.47, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-benzyl-[N'-[bis(3-propoxycarbonyloxypropoxy)phosphoryl]carbamimidoyl]-methylazanium is sourced from PubChem (CID 91280428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).