2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium

C17H35NO6P+ — CID 87337635

IUPAC2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC=CC(=O)OCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C17H34NO6P/c1-5-17(19)22-14-11-9-7-6-8-10-12-15-23-25(20,21)24-16-13-18(2,3)4/h5H,1,6-16H2,2-4H3/p+1
InChIKeyVTIFRDYRPZPCHN-UHFFFAOYSA-O
MW380.44 g/mol
LogP3.29
Rot. Bonds16

About 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium

2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium (PubChem CID 87337635) has the molecular formula C17H35NO6P+ and a molecular weight of 380.44 g/mol. Its IUPAC name is 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium.

Molecular Properties

Compound Name2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
PubChem CID87337635
Molecular FormulaC17H35NO6P+
Molecular Weight380.44 g/mol
Exact Mass380.22
IUPAC Name2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium
SMILESC=CC(=O)OCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C
InChIInChI=1S/C17H34NO6P/c1-5-17(19)22-14-11-9-7-6-8-10-12-15-23-25(20,21)24-16-13-18(2,3)4/h5H,1,6-16H2,2-4H3/p+1
InChIKeyVTIFRDYRPZPCHN-UHFFFAOYSA-O
XLogP3.29
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
10-[hydroxy(methoxy)phosphoryl]oxydecyl prop-2-enoate
CID 140975270
trimethyl(8-prop-2-enoyloxyoctyl)azanium
CID 10060306
2-[hydroxy-[5-(2-methylprop-2-enoyloxy)pentoxy]phosphoryl]oxyethyl-trimethylazanium
CID 19378254
2-[hydroxy(11-sulfanylundecoxy)phosphoryl]oxyethyl-trimethylazanium
CID 100986698
2-[hydroxy(4-hydroxybutoxy)phosphoryl]oxyethyl-trimethylazanium
CID 91588858
8-prop-2-enoyloxyoctyl prop-2-enoate
CID 12934232
4-prop-2-enoyloxybutyl prop-2-enoate;6-prop-2-enoyloxyhexyl prop-2-enoate
CID 158256375
2-[hexadec-11-enoxy(hydroxy)phosphoryl]oxyethyl-trimethylazanium
CID 85060320
2-[hydroxy-[(Z)-nonadec-10-enoxy]phosphoryl]oxyethyl-trimethylazanium
CID 11744356
ethyl dihydrogen phosphate;trimethyl-[2-(2-prop-2-enoyloxyethoxy)ethyl]azanium
CID 175228586
2-[hydroxy-[1-(2-methoxyethoxy)-3-prop-2-enoyloxypropan-2-yl]oxyphosphoryl]oxyethyl-trimethylazanium
CID 59153667

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium?
The IUPAC name of 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium (CID 87337635) is 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium.
What is the SMILES notation for 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium?
The canonical SMILES for 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium is C=CC(=O)OCCCCCCCCCOP(=O)(O)OCC[N+](C)(C)C.
What is the InChIKey of 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium?
The InChIKey is VTIFRDYRPZPCHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H34NO6P/c1-5-17(19)22-14-11-9-7-6-8-10-12-15-23-25(20,21)24-16-13-18(2,3)4/h5H,1,6-16H2,2-4H3/p+1.
What are the key properties of 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium?
2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium has a molecular weight of 380.44 g/mol, XLogP of 3.29, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxyethyl-trimethylazanium is sourced from PubChem (CID 87337635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).