[3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium

C20H42N3O9+ — CID 167334971

About [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium

[3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium (PubChem CID 167334971) has the molecular formula C20H42N3O9+ and a molecular weight of 468.57 g/mol. Its IUPAC name is [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium.

Molecular Properties

• Compound Name: [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium
• PubChem CID: 167334971
• Molecular Formula: C20H42N3O9+
• Molecular Weight: 468.57 g/mol
• Exact Mass: 468.29
• IUPAC Name: [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium
• SMILES: COC1OC(CO)C(OC2OC(CO)C(C)C(O)C2N)C(O)C1NCC(O)C[N+](C)(C)C
• InChI: InChI=1S/C20H42N3O9/c1-10-12(8-24)30-19(14(21)16(10)27)32-18-13(9-25)31-20(29-5)15(17(18)28)22-6-11(26)7-23(2,3)4/h10-20,22,24-28H,6-9,21H2,1-5H3/q+1
• InChIKey: OBHHGBMMYPXSDW-UHFFFAOYSA-N
• XLogP: -3.84
• TPSA: 176.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	468.57
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium?

The IUPAC name of [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium (CID 167334971) is [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium.

What is the SMILES notation for [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium?

The canonical SMILES for [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium is COC1OC(CO)C(OC2OC(CO)C(C)C(O)C2N)C(O)C1NCC(O)C[N+](C)(C)C.

What is the InChIKey of [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium?

The InChIKey is OBHHGBMMYPXSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H42N3O9/c1-10-12(8-24)30-19(14(21)16(10)27)32-18-13(9-25)31-20(29-5)15(17(18)28)22-6-11(26)7-23(2,3)4/h10-20,22,24-28H,6-9,21H2,1-5H3/q+1.

What are the key properties of [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium?

[3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium has a molecular weight of 468.57 g/mol, XLogP of -3.84, 10 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-[3-amino-4-hydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]amino]-2-hydroxypropyl]-trimethylazanium is sourced from PubChem (CID 167334971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).