6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane

C54H105N6O28P — CID 160728552

About 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane

6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane (PubChem CID 160728552) has the molecular formula C54H105N6O28P and a molecular weight of 1317.42 g/mol. Its IUPAC name is 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane.

Molecular Properties

• Compound Name: 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane
• PubChem CID: 160728552
• Molecular Formula: C54H105N6O28P
• Molecular Weight: 1317.42 g/mol
• Exact Mass: 1316.67
• IUPAC Name: 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane
• SMILES: CC.COCNC(=O)CC(=O)NC(COCCC(=O)NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C45H81N5O24.C7H18NO4P.C2H6/c1-25-36(59)39(62)28(18-51)72-42(25)69-14-8-46-31(54)5-11-66-21-45(50-35(58)17-34(57)49-24-65-4,22-67-12-6-32(55)47-9-15-70-43-26(2)37(60)40(63)29(19-52)73-43)23-68-13-7-33(56)48-10-16-71-44-27(3)38(61)41(64)30(20-53)74-44;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h25-30,36-44,51-53,59-64H,5-24H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58);2-8H2,1H3,(H,9,10);1-2H3/t25?,26?,27?,28?,29?,30?,36-,37-,38-,39+,40+,41+,42-,43-,44-,45?;;/m1../s1
• InChIKey: RUAKKAJQALPZAD-IRZLPFPJSA-N
• XLogP: -4.91
• TPSA: 501.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 43
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1317.42
LogP ≤ 5	-4.91
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane?

The IUPAC name of 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane (CID 160728552) is 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane.

What is the SMILES notation for 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane?

The canonical SMILES for 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane is CC.COCNC(=O)CC(=O)NC(COCCC(=O)NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COP(=O)(O)OCCCCCCN.

What is the InChIKey of 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane?

The InChIKey is RUAKKAJQALPZAD-IRZLPFPJSA-N. The full InChI is InChI=1S/C45H81N5O24.C7H18NO4P.C2H6/c1-25-36(59)39(62)28(18-51)72-42(25)69-14-8-46-31(54)5-11-66-21-45(50-35(58)17-34(57)49-24-65-4,22-67-12-6-32(55)47-9-15-70-43-26(2)37(60)40(63)29(19-52)73-43)23-68-13-7-33(56)48-10-16-71-44-27(3)38(61)41(64)30(20-53)74-44;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2/h25-30,36-44,51-53,59-64H,5-24H2,1-4H3,(H,46,54)(H,47,55)(H,48,56)(H,49,57)(H,50,58);2-8H2,1H3,(H,9,10);1-2H3/t25?,26?,27?,28?,29?,30?,36-,37-,38-,39+,40+,41+,42-,43-,44-,45?;;/m1../s1.

What are the key properties of 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane?

6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane has a molecular weight of 1317.42 g/mol, XLogP of -4.91, 43 rotatable bonds, 16 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]-2-[[3-[2-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane is sourced from PubChem (CID 160728552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).