2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium

C32H61NO5P+ — CID 19890573

IUPAC2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(O)OC(C)C[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C32H61NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-28-32(36-27-31-23-20-19-21-24-31)29-37-39(34)38-30(2)26-33(3,4)5/h19-21,23-24,30,32,34H,6-18,22,25-29H2,1-5H3/q+1
InChIKeyWWPNVONLZZTLCF-UHFFFAOYSA-N
MW570.82 g/mol
LogP8.42
Rot. Bonds27

About 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium

2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium (PubChem CID 19890573) has the molecular formula C32H61NO5P+ and a molecular weight of 570.82 g/mol. Its IUPAC name is 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium.

Molecular Properties

Compound Name2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
PubChem CID19890573
Molecular FormulaC32H61NO5P+
Molecular Weight570.82 g/mol
Exact Mass570.43
IUPAC Name2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
SMILESCCCCCCCCCCCCCCCCOCC(COP(O)OC(C)C[N+](C)(C)C)OCc1ccccc1
InChIInChI=1S/C32H61NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-28-32(36-27-31-23-20-19-21-24-31)29-37-39(34)38-30(2)26-33(3,4)5/h19-21,23-24,30,32,34H,6-18,22,25-29H2,1-5H3/q+1
InChIKeyWWPNVONLZZTLCF-UHFFFAOYSA-N
XLogP8.42
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.82
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[(4-hexadecoxy-3-phenylmethoxybutoxy)-hydroxyphosphanyl]oxyethyl-trimethylazanium
CID 19866536
2-[(2-acetyloxy-3-hexadecoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium
CID 19890571
[(2S)-3-hexadecoxy-2-phenylmethoxypropyl]phosphane
CID 175546290
3-(2-phenylmethoxyoctadecoxy)propan-1-ol
CID 70438045
1-butoxypropan-2-yloxymethylbenzene
CID 12963722
methyl 2-(1-octadecoxy-3-phenylmethoxypropan-2-yl)oxyacetate
CID 54329690
1-(15-fluorohexadecoxy)pentan-2-yloxymethylbenzene
CID 155015070
1-(16-phenylhexadecoxy)butan-2-yloxymethylbenzene
CID 145255720
2-[hydroxy(4-phenylmethoxyoctoxy)phosphanyl]oxyethyl-trimethylazanium
CID 19879084
1-[4-(3-hexadecoxy-2-phenylmethoxypropoxy)butyl]azepane
CID 70484915
(3-octadecoxy-2-phenylmethoxypropyl) 4-methylbenzenesulfonate
CID 54214687
[(2R)-3-octadecoxy-2-phenylmethoxypropyl] 4-chlorobutanoate
CID 18612293

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium?
The IUPAC name of 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium (CID 19890573) is 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium.
What is the SMILES notation for 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium?
The canonical SMILES for 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium is CCCCCCCCCCCCCCCCOCC(COP(O)OC(C)C[N+](C)(C)C)OCc1ccccc1.
What is the InChIKey of 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium?
The InChIKey is WWPNVONLZZTLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H61NO5P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-35-28-32(36-27-31-23-20-19-21-24-31)29-37-39(34)38-30(2)26-33(3,4)5/h19-21,23-24,30,32,34H,6-18,22,25-29H2,1-5H3/q+1.
What are the key properties of 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium?
2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium has a molecular weight of 570.82 g/mol, XLogP of 8.42, 27 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hexadecoxy-2-phenylmethoxypropoxy)-hydroxyphosphanyl]oxypropyl-trimethylazanium is sourced from PubChem (CID 19890573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).