2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C20H42N2O6P+ — CID 159265327

IUPAC2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(NC(C)C)C(C)CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C20H41N2O6P/c1-10-20(6,15-17(4)18(5)21-16(2)3)19(23)26-13-14-28-29(24,25)27-12-11-22(7,8)9/h16-17,21H,5,10-15H2,1-4,6-9H3/p+1
InChIKeyKXAHGEIOJWAXFA-UHFFFAOYSA-O
MW437.54 g/mol
LogP3.32
Rot. Bonds15

About 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 159265327) has the molecular formula C20H42N2O6P+ and a molecular weight of 437.54 g/mol. Its IUPAC name is 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID159265327
Molecular FormulaC20H42N2O6P+
Molecular Weight437.54 g/mol
Exact Mass437.28
IUPAC Name2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESC=C(NC(C)C)C(C)CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C20H41N2O6P/c1-10-20(6,15-17(4)18(5)21-16(2)3)19(23)26-13-14-28-29(24,25)27-12-11-22(7,8)9/h16-17,21H,5,10-15H2,1-4,6-9H3/p+1
InChIKeyKXAHGEIOJWAXFA-UHFFFAOYSA-O
XLogP3.32
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium
CID 159900133
2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 163599377
2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59476545
2-[hydroxy(2-methylprop-2-enoyloxymethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 59319478
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 174176488
2-[2-[3-(2-aminoethylsulfanyl)-2-methylpropanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 57386108
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
(5-amino-2-ethyl-2,4-dimethyl-5-oxopentanoyl)oxymethyl-trimethylazanium
CID 58805543
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
deuterium monohydride;difluoromethane;2-[2-[2,2-dimethyl-3-(1,3,3-trifluoropentan-2-yloxy)propanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium;fluoromethane;2-[hydroxy-[2-(2-methylprop-2-enoyloxy)ethoxy]phosphoryl]oxyethyl-trimethylazanium;methane;1,1,1,2-tetrafluoroethane
CID 161367758

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 159265327) is 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is C=C(NC(C)C)C(C)CC(C)(CC)C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is KXAHGEIOJWAXFA-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H41N2O6P/c1-10-20(6,15-17(4)18(5)21-16(2)3)19(23)26-13-14-28-29(24,25)27-12-11-22(7,8)9/h16-17,21H,5,10-15H2,1-4,6-9H3/p+1.
What are the key properties of 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 437.54 g/mol, XLogP of 3.32, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 159265327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).