trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium

C16H33NO6P+ — CID 22608904

IUPACtrimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
SMILESC=C(C)C(=O)OCCCCCC(CCC[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C16H32NO6P/c1-14(2)16(18)22-13-8-6-7-10-15(23-24(19,20)21)11-9-12-17(3,4)5/h15H,1,6-13H2,2-5H3,(H-,19,20,21)/p+1
InChIKeyGNIZVTHBRJHSBE-UHFFFAOYSA-O
MW366.42 g/mol
LogP2.63
Rot. Bonds13

About trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium

trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium (PubChem CID 22608904) has the molecular formula C16H33NO6P+ and a molecular weight of 366.42 g/mol. Its IUPAC name is trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium.

Molecular Properties

Compound Nametrimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
PubChem CID22608904
Molecular FormulaC16H33NO6P+
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Nametrimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium
SMILESC=C(C)C(=O)OCCCCCC(CCC[N+](C)(C)C)OP(=O)(O)O
InChIInChI=1S/C16H32NO6P/c1-14(2)16(18)22-13-8-6-7-10-15(23-24(19,20)21)11-9-12-17(3,4)5/h15H,1,6-13H2,2-5H3,(H-,19,20,21)/p+1
InChIKeyGNIZVTHBRJHSBE-UHFFFAOYSA-O
XLogP2.63
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

trimethyl-[9-(2-methylprop-2-enoyloxy)-3-phosphonooxynonyl]azanium
CID 22608897
5-phosphonooxytetradecyl 2-methylprop-2-enoate
CID 141087689
4-phosphonooxynonyl 2-methylprop-2-enoate
CID 158195608
[7-(2-methylprop-2-enoyloxy)-4-phosphonooxyheptyl]-tripropylazanium
CID 87326902
trimethyl-[16-(2-methylprop-2-enoyloxy)hexadecyl]azanium
CID 22327734
[7-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)heptan-2-yl] hydrogen phosphate
CID 25154168
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
[6-(2-methylprop-2-enoyloxy)-1-(trimethylazaniumyl)hexan-2-yl] hydrogen phosphate
CID 25154167
[9-(2-methylprop-2-enoyloxy)-10-phosphonooxydecyl] 2-methylprop-2-enoate
CID 175000234
4-(2-methylprop-2-enoyloxy)butyl 4-(trimethylazaniumyl)butyl phosphate
CID 87219325
[2-hydroxy-8-(2-methylprop-2-enoyloxy)octyl]-trimethylazanium bromide
CID 140876270
methyl-[10-(2-methylprop-2-enoyloxy)decoxy]phosphinic acid
CID 164973932

Frequently Asked Questions

What is the IUPAC name of trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium?
The IUPAC name of trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium (CID 22608904) is trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium.
What is the SMILES notation for trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium?
The canonical SMILES for trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium is C=C(C)C(=O)OCCCCCC(CCC[N+](C)(C)C)OP(=O)(O)O.
What is the InChIKey of trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium?
The InChIKey is GNIZVTHBRJHSBE-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H32NO6P/c1-14(2)16(18)22-13-8-6-7-10-15(23-24(19,20)21)11-9-12-17(3,4)5/h15H,1,6-13H2,2-5H3,(H-,19,20,21)/p+1.
What are the key properties of trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium?
trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium has a molecular weight of 366.42 g/mol, XLogP of 2.63, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[9-(2-methylprop-2-enoyloxy)-4-phosphonooxynonyl]azanium is sourced from PubChem (CID 22608904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).