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

C58H115N6O28P — CID 158807036

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

6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane (PubChem CID 158807036) has the molecular formula C58H115N6O28P and a molecular weight of 1375.55 g/mol. Its IUPAC name is 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane.

Molecular Properties

• Compound Name: 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane
• PubChem CID: 158807036
• Molecular Formula: C58H115N6O28P
• Molecular Weight: 1375.55 g/mol
• Exact Mass: 1374.75
• IUPAC Name: 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane
• SMILES: C.CC.COCNC(=O)CC(=O)NC(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)(COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)COCCC(=O)NCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C48H87N5O24.C7H18NO4P.C2H6.CH4/c1-28-39(62)42(65)31(21-54)75-45(28)72-14-5-11-49-34(57)8-17-69-24-48(53-38(61)20-37(60)52-27-68-4,25-70-18-9-35(58)50-12-6-15-73-46-29(2)40(63)43(66)32(22-55)76-46)26-71-19-10-36(59)51-13-7-16-74-47-30(3)41(64)44(67)33(23-56)77-47;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2;/h28-33,39-47,54-56,62-67H,5-27H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61);2-8H2,1H3,(H,9,10);1-2H3;1H4/t28?,29?,30?,31?,32?,33?,39-,40-,41-,42+,43+,44+,45-,46-,47-,48?;;;/m1.../s1
• InChIKey: IUEWTCFZYNTEOD-DHJUAITOSA-N
• XLogP: -3.10
• TPSA: 501.65 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 28
• Rotatable Bonds: 46
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1375.55
LogP ≤ 5	-3.10
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-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane?

The IUPAC name of 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane (CID 158807036) is 6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane.

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

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

The InChIKey is IUEWTCFZYNTEOD-DHJUAITOSA-N. The full InChI is InChI=1S/C48H87N5O24.C7H18NO4P.C2H6.CH4/c1-28-39(62)42(65)31(21-54)75-45(28)72-14-5-11-49-34(57)8-17-69-24-48(53-38(61)20-37(60)52-27-68-4,25-70-18-9-35(58)50-12-6-15-73-46-29(2)40(63)43(66)32(22-55)76-46)26-71-19-10-36(59)51-13-7-16-74-47-30(3)41(64)44(67)33(23-56)77-47;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2;/h28-33,39-47,54-56,62-67H,5-27H2,1-4H3,(H,49,57)(H,50,58)(H,51,59)(H,52,60)(H,53,61);2-8H2,1H3,(H,9,10);1-2H3;1H4/t28?,29?,30?,31?,32?,33?,39-,40-,41-,42+,43+,44+,45-,46-,47-,48?;;;/m1.../s1.

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

6-aminohexyl methyl hydrogen phosphate;N'-[1,3-bis[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane has a molecular weight of 1375.55 g/mol, XLogP of -3.10, 46 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-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]-2-[[3-[3-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypropylamino]-3-oxopropoxy]methyl]propan-2-yl]-N-(methoxymethyl)propanediamide;ethane;methane is sourced from PubChem (CID 158807036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).