2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

C24H52N4O7P+ — CID 163599377

IUPAC2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC(C)(C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(C)(C)CC(NC(=O)C(N)NC)C(C)(C)C
InChIInChI=1S/C24H51N4O7P/c1-12-24(7,21(30)33-15-16-35-36(31,32)34-14-13-28(9,10)11)23(5,6)17-18(22(2,3)4)27-20(29)19(25)26-8/h18-19,26H,12-17,25H2,1-11H3,(H-,27,29,31,32)/p+1
InChIKeyGWHASOKVOWFVAN-UHFFFAOYSA-O
MW539.68 g/mol
LogP2.24
Rot. Bonds16

About 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (PubChem CID 163599377) has the molecular formula C24H52N4O7P+ and a molecular weight of 539.68 g/mol. Its IUPAC name is 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
PubChem CID163599377
Molecular FormulaC24H52N4O7P+
Molecular Weight539.68 g/mol
Exact Mass539.36
IUPAC Name2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
SMILESCCC(C)(C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(C)(C)CC(NC(=O)C(N)NC)C(C)(C)C
InChIInChI=1S/C24H51N4O7P/c1-12-24(7,21(30)33-15-16-35-36(31,32)34-14-13-28(9,10)11)23(5,6)17-18(22(2,3)4)27-20(29)19(25)26-8/h18-19,26H,12-17,25H2,1-11H3,(H-,27,29,31,32)/p+1
InChIKeyGWHASOKVOWFVAN-UHFFFAOYSA-O
XLogP2.24
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.68
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

ethyl-[2-[2-[2-ethyl-5-(ethylcarbamoyl)-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl]-dimethylazanium
CID 174176488
2-[2-[2-ethyl-2,4-dimethyl-5-(propan-2-ylamino)hex-5-enoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 159265327
2-(2,4-dimethyl-2-propan-2-ylpentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 140898597
2-[2-(2-acetyloxypropanoyloxy)ethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 59476545
2-[hydroxy(2-icosanoyloxyethoxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436577
2-[2-hexadecanoyloxyethoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 18436579
2-(2,2-dimethylbutanoyloxy)ethyl 2-(trimethylazaniumyl)ethyl phosphate;3,3-dimethylpentan-2-one
CID 159582564
2-[2-[2-(2,2-dimethylpropyl)-6-ethoxycarbonyl-10-(2-hydroxypropoxycarbonyl)-2,3,3,4,4,6,7,7,8,8,10,11,11,12,12,14,15,15-octadecamethyl-14-(trimethoxysilylmethoxycarbonyl)hexadecanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 91261042
[hydroxy-[2-[2-(iodomethyl)-2,4-dimethyl-5-oxo-5-(propan-2-ylamino)pentanoyl]oxyethoxy]phosphoryl]oxymethyl-trimethylazanium
CID 159900133
2-(5-butoxy-2-ethyl-2,4,4-trimethyl-5-oxopentanoyl)oxyethyl 2-(trimethylazaniumyl)ethyl phosphate
CID 59002362
2-[[(2R)-2,3-di(hex-3-enoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 90689420
2-[hydroxy-[2-(hydroxymethyl)butoxy]phosphoryl]oxyethyl-trimethylazanium
CID 123755404

Frequently Asked Questions

What is the IUPAC name of 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium (CID 163599377) is 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is CCC(C)(C(=O)OCCOP(=O)(O)OCC[N+](C)(C)C)C(C)(C)CC(NC(=O)C(N)NC)C(C)(C)C.
What is the InChIKey of 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
The InChIKey is GWHASOKVOWFVAN-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H51N4O7P/c1-12-24(7,21(30)33-15-16-35-36(31,32)34-14-13-28(9,10)11)23(5,6)17-18(22(2,3)4)27-20(29)19(25)26-8/h18-19,26H,12-17,25H2,1-11H3,(H-,27,29,31,32)/p+1.
What are the key properties of 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium?
2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium has a molecular weight of 539.68 g/mol, XLogP of 2.24, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[5-[[2-amino-2-(methylamino)acetyl]amino]-2-ethyl-2,3,3,6,6-pentamethylheptanoyl]oxyethoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 163599377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).