(7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate

C55H115N15O22S2 — CID 160800371

About (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate

(7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate (PubChem CID 160800371) has the molecular formula C55H115N15O22S2 and a molecular weight of 1402.74 g/mol. Its IUPAC name is (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate.

Molecular Properties

• Compound Name: (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate
• PubChem CID: 160800371
• Molecular Formula: C55H115N15O22S2
• Molecular Weight: 1402.74 g/mol
• Exact Mass: 1401.78
• IUPAC Name: (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate
• SMILES: CSCCC(N)C(=O)CCCCCCCO[N+](=O)[O-].CSCCC(N)C(=O)CCCCCO[N+](=O)[O-].NCCCCC(N)C(=O)NCCCCCCO[N+](=O)[O-].NCCCCC(N)C(=O)NCCOCCO[N+](=O)[O-].NCCCCC(N)C(=O)OCCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C12H26N4O4.C12H24N2O4S.C11H23N3O5.C10H22N4O5.C10H20N2O4S/c13-8-4-3-7-11(14)12(17)15-9-5-1-2-6-10-20-16(18)19;1-19-10-8-11(13)12(15)7-5-3-2-4-6-9-18-14(16)17;12-7-3-2-6-10(13)11(15)18-8-4-1-5-9-19-14(16)17;11-4-2-1-3-9(12)10(15)13-5-6-18-7-8-19-14(16)17;1-17-8-6-9(11)10(13)5-3-2-4-7-16-12(14)15/h11H,1-10,13-14H2,(H,15,17);11H,2-10,13H2,1H3;10H,1-9,12-13H2;9H,1-8,11-12H2,(H,13,15);9H,2-8,11H2,1H3
• InChIKey: SCZMUFMOFCLYKG-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 597.88 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 32
• Rotatable Bonds: 61
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1402.74
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate?

The IUPAC name of (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate (CID 160800371) is (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate.

What is the SMILES notation for (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate?

The canonical SMILES for (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate is CSCCC(N)C(=O)CCCCCCCO[N+](=O)[O-].CSCCC(N)C(=O)CCCCCO[N+](=O)[O-].NCCCCC(N)C(=O)NCCCCCCO[N+](=O)[O-].NCCCCC(N)C(=O)NCCOCCO[N+](=O)[O-].NCCCCC(N)C(=O)OCCCCCO[N+](=O)[O-].

What is the InChIKey of (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate?

The InChIKey is SCZMUFMOFCLYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N4O4.C12H24N2O4S.C11H23N3O5.C10H22N4O5.C10H20N2O4S/c13-8-4-3-7-11(14)12(17)15-9-5-1-2-6-10-20-16(18)19;1-19-10-8-11(13)12(15)7-5-3-2-4-6-9-18-14(16)17;12-7-3-2-6-10(13)11(15)18-8-4-1-5-9-19-14(16)17;11-4-2-1-3-9(12)10(15)13-5-6-18-7-8-19-14(16)17;1-17-8-6-9(11)10(13)5-3-2-4-7-16-12(14)15/h11H,1-10,13-14H2,(H,15,17);11H,2-10,13H2,1H3;10H,1-9,12-13H2;9H,1-8,11-12H2,(H,13,15);9H,2-8,11H2,1H3.

What are the key properties of (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate?

(7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate has a molecular weight of 1402.74 g/mol, XLogP of 3.07, 61 rotatable bonds, 10 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for (7-amino-9-methylsulfanyl-6-oxononyl) nitrate;(9-amino-11-methylsulfanyl-8-oxoundecyl) nitrate;2-[2-(2,6-diaminohexanoylamino)ethoxy]ethyl nitrate;6-(2,6-diaminohexanoylamino)hexyl nitrate;5-nitrooxypentyl 2,6-diaminohexanoate is sourced from PubChem (CID 160800371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).