N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide

C24H44N2O12 — CID 163613384

About N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide

N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide (PubChem CID 163613384) has the molecular formula C24H44N2O12 and a molecular weight of 552.62 g/mol. Its IUPAC name is N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide.

Molecular Properties

• Compound Name: N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide
• PubChem CID: 163613384
• Molecular Formula: C24H44N2O12
• Molecular Weight: 552.62 g/mol
• Exact Mass: 552.29
• IUPAC Name: N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide
• SMILES: C[C@@H]1O[C@@H](OCCCN(CCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C24H44N2O12/c1-13-17(29)19(31)21(33)23(37-13)35-11-5-9-26(16(28)8-4-3-7-15(25)27)10-6-12-36-24-22(34)20(32)18(30)14(2)38-24/h13-14,17-24,29-34H,3-12H2,1-2H3,(H2,25,27)/t13-,14-,17+,18+,19+,20+,21-,22-,23+,24+/m0/s1
• InChIKey: HHWISKJIWPBCJJ-YMJJLOTFSA-N
• XLogP: -2.67
• TPSA: 221.70 Ų
• H-Bond Donors: 7
• 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	-2.67
H-Bond Donors ≤ 5	7
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[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide?

The IUPAC name of N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide (CID 163613384) is N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide.

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

The canonical SMILES for N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide is C[C@@H]1O[C@@H](OCCCN(CCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCC(N)=O)[C@@H](O)[C@H](O)[C@@H]1O.

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

The InChIKey is HHWISKJIWPBCJJ-YMJJLOTFSA-N. The full InChI is InChI=1S/C24H44N2O12/c1-13-17(29)19(31)21(33)23(37-13)35-11-5-9-26(16(28)8-4-3-7-15(25)27)10-6-12-36-24-22(34)20(32)18(30)14(2)38-24/h13-14,17-24,29-34H,3-12H2,1-2H3,(H2,25,27)/t13-,14-,17+,18+,19+,20+,21-,22-,23+,24+/m0/s1.

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

N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide has a molecular weight of 552.62 g/mol, XLogP of -2.67, 15 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N',N'-bis[3-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypropyl]hexanediamide is sourced from PubChem (CID 163613384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).