sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate

C46H78NaO8P2+ — CID 54607997

IUPACsodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(/C=C\c2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1.[Na+]
InChIInChI=1S/C46H78O8P2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-55(47,48)53-45-37-33-43(34-38-45)31-32-44-35-39-46(40-36-44)54-56(49,50)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-40H,3-30,41-42H2,1-2H3,(H,47,48)(H,49,50);/q;+1/b32-31-;
InChIKeyMVOYZAAYVXEYKK-VLSXRWFESA-N
MW844.06 g/mol
LogP12.82
Rot. Bonds38

About sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate

sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate (PubChem CID 54607997) has the molecular formula C46H78NaO8P2+ and a molecular weight of 844.06 g/mol. Its IUPAC name is sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate.

Molecular Properties

Compound Namesodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
PubChem CID54607997
Molecular FormulaC46H78NaO8P2+
Molecular Weight844.06 g/mol
Exact Mass843.51
IUPAC Namesodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate
SMILESCCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(/C=C\c2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1.[Na+]
InChIInChI=1S/C46H78O8P2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-55(47,48)53-45-37-33-43(34-38-45)31-32-44-35-39-46(40-36-44)54-56(49,50)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-40H,3-30,41-42H2,1-2H3,(H,47,48)(H,49,50);/q;+1/b32-31-;
InChIKeyMVOYZAAYVXEYKK-VLSXRWFESA-N
XLogP12.82
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.06
LogP ≤ 512.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexyl phenyl hydrogen phosphate
CID 66863526
(4-ethenylphenyl) [(Z)-octadec-9-enyl] hydrogen phosphate
CID 102017739
alumane;phenyl tetradecyl hydrogen phosphate
CID 173415537
butyl 3-[4-[3-[6-[6-[3-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoyloxy]hexoxy-hydroxyphosphoryl]oxyhexoxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 154199339
butyl heptyl hydrogen phosphate
CID 86151412
disodium;didodecyl hydrogen phosphate;hydride
CID 173063019
10-(4-formylphenoxy)decyl [(E)-heptadec-8-enyl] hydrogen phosphate
CID 101470818
hexadecyl hexyl hydrogen phosphate
CID 15132676
decyl dodecyl hydrogen phosphate
CID 20810618
hexyl nonyl hydrogen phosphate
CID 23169649
hexyl (2-hydroxyphenyl) hydrogen phosphate
CID 10978666
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756

Frequently Asked Questions

What is the IUPAC name of sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate?
The IUPAC name of sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate (CID 54607997) is sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate.
What is the SMILES notation for sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate?
The canonical SMILES for sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate is CCCCCCCCCCCCCCCCOP(=O)(O)Oc1ccc(/C=C\c2ccc(OP(=O)(O)OCCCCCCCCCCCCCCCC)cc2)cc1.[Na+].
What is the InChIKey of sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate?
The InChIKey is MVOYZAAYVXEYKK-VLSXRWFESA-N. The full InChI is InChI=1S/C46H78O8P2.Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-41-51-55(47,48)53-45-37-33-43(34-38-45)31-32-44-35-39-46(40-36-44)54-56(49,50)52-42-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;/h31-40H,3-30,41-42H2,1-2H3,(H,47,48)(H,49,50);/q;+1/b32-31-;.
What are the key properties of sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate?
sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate has a molecular weight of 844.06 g/mol, XLogP of 12.82, 38 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-[(Z)-2-[4-[hexadecoxy(hydroxy)phosphoryl]oxyphenyl]ethenyl]phenyl] hexadecyl hydrogen phosphate is sourced from PubChem (CID 54607997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).