N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide

C22H42N2O12 — CID 71193078

About N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide

N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide (PubChem CID 71193078) has the molecular formula C22H42N2O12 and a molecular weight of 526.58 g/mol. Its IUPAC name is N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide.

Molecular Properties

• Compound Name: N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide
• PubChem CID: 71193078
• Molecular Formula: C22H42N2O12
• Molecular Weight: 526.58 g/mol
• Exact Mass: 526.27
• IUPAC Name: N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide
• SMILES: CC(O)C(CO)OC(O)C(CO)NC(=O)CCCCCCCC(=O)NC1C(O)OC(CO)C(O)C1O
• InChI: InChI=1S/C22H42N2O12/c1-12(28)14(10-26)35-21(33)13(9-25)23-16(29)7-5-3-2-4-6-8-17(30)24-18-20(32)19(31)15(11-27)36-22(18)34/h12-15,18-22,25-28,31-34H,2-11H2,1H3,(H,23,29)(H,24,30)
• InChIKey: HWVAWCFXHSGMKX-UHFFFAOYSA-N
• XLogP: -3.81
• TPSA: 238.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	526.58
LogP ≤ 5	-3.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide?

The IUPAC name of N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide (CID 71193078) is N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide.

What is the SMILES notation for N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide?

The canonical SMILES for N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide is CC(O)C(CO)OC(O)C(CO)NC(=O)CCCCCCCC(=O)NC1C(O)OC(CO)C(O)C1O.

What is the InChIKey of N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide?

The InChIKey is HWVAWCFXHSGMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N2O12/c1-12(28)14(10-26)35-21(33)13(9-25)23-16(29)7-5-3-2-4-6-8-17(30)24-18-20(32)19(31)15(11-27)36-22(18)34/h12-15,18-22,25-28,31-34H,2-11H2,1H3,(H,23,29)(H,24,30).

What are the key properties of N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide?

N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide has a molecular weight of 526.58 g/mol, XLogP of -3.81, 17 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[1-(1,3-dihydroxybutan-2-yloxy)-1,3-dihydroxypropan-2-yl]-N-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]nonanediamide is sourced from PubChem (CID 71193078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).