acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium

C23H45N3O11P+ — CID 91286844

IUPACacetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium
SMILESCCCOC(=O)OCCCCOP(=O)(N=C(N)[N+](C)(CCC)OC(C)=O)OCCCCOC(=O)OCCC
InChIInChI=1S/C23H45N3O11P/c1-6-13-26(5,37-20(4)27)21(24)25-38(30,35-18-11-9-16-33-22(28)31-14-7-2)36-19-12-10-17-34-23(29)32-15-8-3/h6-19H2,1-5H3,(H2,24,25,30)/q+1
InChIKeyYVKMOUGSZQXCIR-UHFFFAOYSA-N
MW570.60 g/mol
LogP4.46
Rot. Bonds19

About acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium

acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium (PubChem CID 91286844) has the molecular formula C23H45N3O11P+ and a molecular weight of 570.60 g/mol. Its IUPAC name is acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium.

Molecular Properties

Compound Nameacetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium
PubChem CID91286844
Molecular FormulaC23H45N3O11P+
Molecular Weight570.60 g/mol
Exact Mass570.28
IUPAC Nameacetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium
SMILESCCCOC(=O)OCCCCOP(=O)(N=C(N)[N+](C)(CCC)OC(C)=O)OCCCCOC(=O)OCCC
InChIInChI=1S/C23H45N3O11P/c1-6-13-26(5,37-20(4)27)21(24)25-38(30,35-18-11-9-16-33-22(28)31-14-7-2)36-19-12-10-17-34-23(29)32-15-8-3/h6-19H2,1-5H3,(H2,24,25,30)/q+1
InChIKeyYVKMOUGSZQXCIR-UHFFFAOYSA-N
XLogP4.46
TPSA171.27 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.60
LogP ≤ 54.46
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-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium?
The IUPAC name of acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium (CID 91286844) is acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium.
What is the SMILES notation for acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium?
The canonical SMILES for acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium is CCCOC(=O)OCCCCOP(=O)(N=C(N)[N+](C)(CCC)OC(C)=O)OCCCCOC(=O)OCCC.
What is the InChIKey of acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium?
The InChIKey is YVKMOUGSZQXCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H45N3O11P/c1-6-13-26(5,37-20(4)27)21(24)25-38(30,35-18-11-9-16-33-22(28)31-14-7-2)36-19-12-10-17-34-23(29)32-15-8-3/h6-19H2,1-5H3,(H2,24,25,30)/q+1.
What are the key properties of acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium?
acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium has a molecular weight of 570.60 g/mol, XLogP of 4.46, 19 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxy-[N'-[bis(4-propoxycarbonyloxybutoxy)phosphoryl]carbamimidoyl]-methyl-propylazanium is sourced from PubChem (CID 91286844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).