[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium

C17H35IN2O7P+ — CID 159900133

IUPAC[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium
SMILESCC(C)NC(=O)C(C)CC(C)(CI)C(=O)OCCOP(=O)(O)OC[N+](C)(C)C
InChIInChI=1S/C17H34IN2O7P/c1-13(2)19-15(21)14(3)10-17(4,11-18)16(22)25-8-9-26-28(23,24)27-12-20(5,6)7/h13-14H,8-12H2,1-7H3,(H-,19,21,23,24)/p+1
InChIKeyHFRFAZVEOHIWAP-UHFFFAOYSA-O
MW537.35 g/mol
LogP2.32
Rot. Bonds13

About [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium

[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium (PubChem CID 159900133) has the molecular formula C17H35IN2O7P+ and a molecular weight of 537.35 g/mol. Its IUPAC name is [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium.

Molecular Properties

Compound Name[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium
PubChem CID159900133
Molecular FormulaC17H35IN2O7P+
Molecular Weight537.35 g/mol
Exact Mass537.12
IUPAC Name[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium
SMILESCC(C)NC(=O)C(C)CC(C)(CI)C(=O)OCCOP(=O)(O)OC[N+](C)(C)C
InChIInChI=1S/C17H34IN2O7P/c1-13(2)19-15(21)14(3)10-17(4,11-18)16(22)25-8-9-26-28(23,24)27-12-20(5,6)7/h13-14H,8-12H2,1-7H3,(H-,19,21,23,24)/p+1
InChIKeyHFRFAZVEOHIWAP-UHFFFAOYSA-O
XLogP2.32
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.35
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 159265327
2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163599377
(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
CID 58805543
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 174176488
2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59476545
bis(3-acetyloxy-2-hydroxypropyl) 2-(iodomethyl)-2,4-dimethylpentanedioate
CID 59918247
2-methyl-4-oxo-N-propan-2-ylpentanamide
CID 88915731
2-[2-aminoethoxy(hydroxy)phosphoryl]oxyethyl 2-methylpropanoate
CID 126647188
2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 57386108
bis(2-but-2-en-2-yloxyethyl) hydrogen phosphate
CID 171482069
[hydroxy(2-oxoethoxymethoxy)phosphoryl]oxymethyl-trimethylazanium
CID 148748152

Frequently Asked Questions

What is the IUPAC name of [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium?
The IUPAC name of [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium (CID 159900133) is [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium.
What is the SMILES notation for [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium?
The canonical SMILES for [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium is CC(C)NC(=O)C(C)CC(C)(CI)C(=O)OCCOP(=O)(O)OC[N+](C)(C)C.
What is the InChIKey of [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium?
The InChIKey is HFRFAZVEOHIWAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H34IN2O7P/c1-13(2)19-15(21)14(3)10-17(4,11-18)16(22)25-8-9-26-28(23,24)27-12-20(5,6)7/h13-14H,8-12H2,1-7H3,(H-,19,21,23,24)/p+1.
What are the key properties of [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium?
[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium has a molecular weight of 537.35 g/mol, XLogP of 2.32, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium is sourced from PubChem (CID 159900133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).