6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane

C70H139N6O26P — CID 158590063

About 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane

6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane (PubChem CID 158590063) has the molecular formula C70H139N6O26P and a molecular weight of 1511.87 g/mol. Its IUPAC name is 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane.

Molecular Properties

• Compound Name: 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane
• PubChem CID: 158590063
• Molecular Formula: C70H139N6O26P
• Molecular Weight: 1511.87 g/mol
• Exact Mass: 1510.95
• IUPAC Name: 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane
• SMILES: C.C.CC.COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C.COP(=O)(O)OCCCCCCN
• InChI: InChI=1S/C59H107N5O22.C7H18NO4P.C2H6.2CH4/c1-37-50(73)53(76)43(34-65)84-57(37)81-30-15-9-22-47(70)60-25-13-7-19-40(56(79)63-27-12-5-6-21-46(69)62-28-18-29-80-4)33-42(68)41(64-49(72)24-11-17-32-83-59-39(3)52(75)55(78)45(36-67)86-59)20-8-14-26-61-48(71)23-10-16-31-82-58-38(2)51(74)54(77)44(35-66)85-58;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2;;/h37-41,43-45,50-55,57-59,65-67,73-78H,5-36H2,1-4H3,(H,60,70)(H,61,71)(H,62,69)(H,63,79)(H,64,72);2-8H2,1H3,(H,9,10);1-2H3;2*1H4/t37?,38?,39?,40?,41?,43?,44?,45?,50-,51-,52-,53+,54+,55+,57-,58-,59-;;;;/m1..../s1
• InChIKey: HUIHPDFWTVRCRR-NLBPVYGMSA-N
• XLogP: 2.80
• TPSA: 491.03 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 26
• Rotatable Bonds: 54
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.87
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane?

The IUPAC name of 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane (CID 158590063) is 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane.

What is the SMILES notation for 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane?

The canonical SMILES for 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane is C.C.CC.COCCCNC(=O)CCCCCNC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)CC(=O)C(CCCCNC(=O)CCCCO[C@@H]1OC(CO)[C@H](O)[C@H](O)C1C)NC(=O)CCCCO[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;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane?

The InChIKey is HUIHPDFWTVRCRR-NLBPVYGMSA-N. The full InChI is InChI=1S/C59H107N5O22.C7H18NO4P.C2H6.2CH4/c1-37-50(73)53(76)43(34-65)84-57(37)81-30-15-9-22-47(70)60-25-13-7-19-40(56(79)63-27-12-5-6-21-46(69)62-28-18-29-80-4)33-42(68)41(64-49(72)24-11-17-32-83-59-39(3)52(75)55(78)45(36-67)86-59)20-8-14-26-61-48(71)23-10-16-31-82-58-38(2)51(74)54(77)44(35-66)85-58;1-11-13(9,10)12-7-5-3-2-4-6-8;1-2;;/h37-41,43-45,50-55,57-59,65-67,73-78H,5-36H2,1-4H3,(H,60,70)(H,61,71)(H,62,69)(H,63,79)(H,64,72);2-8H2,1H3,(H,9,10);1-2H3;2*1H4/t37?,38?,39?,40?,41?,43?,44?,45?,50-,51-,52-,53+,54+,55+,57-,58-,59-;;;;/m1..../s1.

What are the key properties of 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane?

6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane has a molecular weight of 1511.87 g/mol, XLogP of 2.80, 54 rotatable bonds, 16 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 6-aminohexyl methyl hydrogen phosphate;5,9-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-2-[4-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]butyl]-N-[6-(3-methoxypropylamino)-6-oxohexyl]-4-oxononanamide;ethane;methane is sourced from PubChem (CID 158590063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).