hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium

C25H55O8P2+ — CID 153443823

IUPAChexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium
SMILESCCCCCCCCCCCCCCCCO[P+](O)(O)OCCCCCCOP(=O)(O)OC(C)C
InChIInChI=1S/C25H54O8P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-34(26,27)31-23-20-17-18-21-24-32-35(28,29)33-25(2)3/h25-27H,4-24H2,1-3H3/p+1
InChIKeyAWHGATARLYPHLS-UHFFFAOYSA-O
MW545.66 g/mol
LogP8.27
Rot. Bonds27

About hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium

hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium (PubChem CID 153443823) has the molecular formula C25H55O8P2+ and a molecular weight of 545.66 g/mol. Its IUPAC name is hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium.

Molecular Properties

Compound Namehexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium
PubChem CID153443823
Molecular FormulaC25H55O8P2+
Molecular Weight545.66 g/mol
Exact Mass545.34
IUPAC Namehexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium
SMILESCCCCCCCCCCCCCCCCO[P+](O)(O)OCCCCCCOP(=O)(O)OC(C)C
InChIInChI=1S/C25H54O8P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-34(26,27)31-23-20-17-18-21-24-32-35(28,29)33-25(2)3/h25-27H,4-24H2,1-3H3/p+1
InChIKeyAWHGATARLYPHLS-UHFFFAOYSA-O
XLogP8.27
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 58.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[hexadecoxy(hydroxy)phosphoryl]oxyhexyl propan-2-yl hydrogen phosphate
CID 153443822
propan-2-yl 9-propan-2-yloxynonyl hydrogen phosphate
CID 90328876
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexadecyl hexyl hydrogen phosphate
CID 15132676
1-[bis(1-hydroxyethyl)amino]ethanol;dioctyl hydrogen phosphate
CID 173390695
nonan-5-yl octadecyl hydrogen phosphate
CID 89345208
icosyl nonadecan-10-yl hydrogen phosphate
CID 54370595
decyl propyl hydrogen phosphate
CID 87587050
didodecyl hydrogen phosphate;nickel
CID 87136164
butyl heptyl hydrogen phosphate
CID 86151412
diundecyl hydrogen phosphate;phosphoric acid
CID 87753312

Frequently Asked Questions

What is the IUPAC name of hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium?
The IUPAC name of hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium (CID 153443823) is hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium.
What is the SMILES notation for hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium?
The canonical SMILES for hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium is CCCCCCCCCCCCCCCCO[P+](O)(O)OCCCCCCOP(=O)(O)OC(C)C.
What is the InChIKey of hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium?
The InChIKey is AWHGATARLYPHLS-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H54O8P2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-30-34(26,27)31-23-20-17-18-21-24-32-35(28,29)33-25(2)3/h25-27H,4-24H2,1-3H3/p+1.
What are the key properties of hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium?
hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium has a molecular weight of 545.66 g/mol, XLogP of 8.27, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecoxy-dihydroxy-[6-[hydroxy(propan-2-yloxy)phosphoryl]oxyhexoxy]phosphanium is sourced from PubChem (CID 153443823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).