6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane

C88H216N4O23P10 — CID 157444634

IUPAC6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane
SMILESC.C.C.C.C.C.C.C.C.CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCCCCCCOP(=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC.COP(=O)(O)OCCCCCCN.P.P.P.P.P.P
InChIInChI=1S/C49H96N2O14P2.C23H48NO5P.C7H18NO4P.9CH4.6H3P/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-37-48(54)61-43-45(65-49(55)38-31-27-25-23-21-19-17-15-13-11-9-7-5-2)44-64-67(58,59)63-42-40-51-47(53)36-34-35-46(52)50-39-32-28-29-33-41-62-66(56,57)60-3;1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25)24-21-18-15-16-19-22-29-30(26,27)28-2;1-11-13(9,10)12-7-5-3-2-4-6-8;;;;;;;;;;;;;;;/h45H,4-44H2,1-3H3,(H,50,52)(H,51,53)(H,56,57)(H,58,59);3-22H2,1-2H3,(H,24,25)(H,26,27);2-8H2,1H3,(H,9,10);9*1H4;6*1H3
InChIKeyBSBQJWWSANJAFW-UHFFFAOYSA-N
MW2008.44 g/mol
LogP26.51
Rot. Bonds82

About 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane

6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane (PubChem CID 157444634) has the molecular formula C88H216N4O23P10 and a molecular weight of 2008.44 g/mol. Its IUPAC name is 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane.

Molecular Properties

Compound Name6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane
PubChem CID157444634
Molecular FormulaC88H216N4O23P10
Molecular Weight2008.44 g/mol
Exact Mass2007.32
IUPAC Name6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane
SMILESC.C.C.C.C.C.C.C.C.CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCCCCCCOP(=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC.COP(=O)(O)OCCCCCCN.P.P.P.P.P.P
InChIInChI=1S/C49H96N2O14P2.C23H48NO5P.C7H18NO4P.9CH4.6H3P/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-37-48(54)61-43-45(65-49(55)38-31-27-25-23-21-19-17-15-13-11-9-7-5-2)44-64-67(58,59)63-42-40-51-47(53)36-34-35-46(52)50-39-32-28-29-33-41-62-66(56,57)60-3;1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25)24-21-18-15-16-19-22-29-30(26,27)28-2;1-11-13(9,10)12-7-5-3-2-4-6-8;;;;;;;;;;;;;;;/h45H,4-44H2,1-3H3,(H,50,52)(H,51,53)(H,56,57)(H,58,59);3-22H2,1-2H3,(H,24,25)(H,26,27);2-8H2,1H3,(H,9,10);9*1H4;6*1H3
InChIKeyBSBQJWWSANJAFW-UHFFFAOYSA-N
XLogP26.51
TPSA388.96 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds82
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002008.44
LogP ≤ 526.51
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane with MolForge

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Related Compounds

6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane
CID 160871759
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 14299940
[(2R)-2-dodecanoyloxy-3-[2-(hexadecanoylamino)ethoxy-hydroxyphosphoryl]oxypropyl] dodecanoate
CID 101034815
[3-[2-(6-aminohexanoylamino)ethoxy-hydroxyphosphoryl]oxy-2-octadec-9-enoyloxypropyl] octadec-9-enoate
CID 75250395
[3-[hydroxy-[2-(4-oxobutanoylamino)ethoxy]phosphoryl]oxy-2-octadecanoyloxypropyl] octadecanoate
CID 88559392
[(2R)-3-[2-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propanoylamino]ethoxy-hydroxyphosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate
CID 101379939
[(2S)-1-[3-aminopropoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] pentadecanoate
CID 176746508
[(2S)-3-[3-aminopropoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] hexadecanoate
CID 176746427
[(2R)-3-[hydroxy-[2-[5-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]pentanoylamino]ethoxy]phosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoate
CID 177115609
[(2R)-1-dodecanoyloxy-3-[2-[3-[[3-[2-[[(2R)-3-dodecanoyloxy-2-tetradecanoyloxypropoxy]-hydroxyphosphoryl]oxyethylamino]-3-oxopropyl]disulfanyl]propanoylamino]ethoxy-hydroxyphosphoryl]oxypropan-2-yl] tetradecanoate
CID 15895498
[(2R)-1-hexadecanoyloxy-3-[2-(hexanoylamino)ethoxy-hydroxyphosphoryl]oxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 91666436
[3-[hydroxy-[2-[(5-methyl-4-oxohexanoyl)amino]ethoxy]phosphoryl]oxy-2-nonadecanoyloxypropyl] nonadecanoate
CID 162488189

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane?
The IUPAC name of 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane (CID 157444634) is 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane.
What is the SMILES notation for 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane?
The canonical SMILES for 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane is C.C.C.C.C.C.C.C.C.CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC.CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)(O)OCCNC(=O)CCCC(=O)NCCCCCCOP(=O)(O)OC)OC(=O)CCCCCCCCCCCCCCC.COP(=O)(O)OCCCCCCN.P.P.P.P.P.P.
What is the InChIKey of 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane?
The InChIKey is BSBQJWWSANJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H96N2O14P2.C23H48NO5P.C7H18NO4P.9CH4.6H3P/c1-4-6-8-10-12-14-16-18-20-22-24-26-30-37-48(54)61-43-45(65-49(55)38-31-27-25-23-21-19-17-15-13-11-9-7-5-2)44-64-67(58,59)63-42-40-51-47(53)36-34-35-46(52)50-39-32-28-29-33-41-62-66(56,57)60-3;1-3-4-5-6-7-8-9-10-11-12-13-14-17-20-23(25)24-21-18-15-16-19-22-29-30(26,27)28-2;1-11-13(9,10)12-7-5-3-2-4-6-8;;;;;;;;;;;;;;;/h45H,4-44H2,1-3H3,(H,50,52)(H,51,53)(H,56,57)(H,58,59);3-22H2,1-2H3,(H,24,25)(H,26,27);2-8H2,1H3,(H,9,10);9*1H4;6*1H3.
What are the key properties of 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane?
6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane has a molecular weight of 2008.44 g/mol, XLogP of 26.51, 82 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexyl methyl hydrogen phosphate;6-(hexadecanoylamino)hexyl methyl hydrogen phosphate;[2-hexadecanoyloxy-3-[hydroxy-[2-[[5-[6-[hydroxy(methoxy)phosphoryl]oxyhexylamino]-5-oxopentanoyl]amino]ethoxy]phosphoryl]oxypropyl] hexadecanoate;methane;phosphane is sourced from PubChem (CID 157444634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).