N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide

C24H44N2O12 — CID 56631374

About N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide

N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide (PubChem CID 56631374) has the molecular formula C24H44N2O12 and a molecular weight of 552.62 g/mol. Its IUPAC name is N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide.

Molecular Properties

• Compound Name: N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
• PubChem CID: 56631374
• Molecular Formula: C24H44N2O12
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.29
• IUPAC Name: N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide
• SMILES: O=C(CCCCCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C24H44N2O12/c27-11-13-17(31)19(33)21(35)23(37-13)25-15(29)9-7-5-3-1-2-4-6-8-10-16(30)26-24-22(36)20(34)18(32)14(12-28)38-24/h13-14,17-24,27-28,31-36H,1-12H2,(H,25,29)(H,26,30)/t13-,14-,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1
• InChIKey: CZNPLJBRYLXEPD-JGMNGSKWSA-N
• XLogP: -3.28
• TPSA: 238.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	552.62
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide?

The IUPAC name of N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide (CID 56631374) is N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide.

What is the SMILES notation for N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide?

The canonical SMILES for N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide is O=C(CCCCCCCCCCC(=O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide?

The InChIKey is CZNPLJBRYLXEPD-JGMNGSKWSA-N. The full InChI is InChI=1S/C24H44N2O12/c27-11-13-17(31)19(33)21(35)23(37-13)25-15(29)9-7-5-3-1-2-4-6-8-10-16(30)26-24-22(36)20(34)18(32)14(12-28)38-24/h13-14,17-24,27-28,31-36H,1-12H2,(H,25,29)(H,26,30)/t13-,14-,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1.

What are the key properties of N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide?

N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide has a molecular weight of 552.62 g/mol, XLogP of -3.28, 15 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]dodecanediamide is sourced from PubChem (CID 56631374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).