2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide

C27H54N2O14 — CID 101012087

About 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide

2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide (PubChem CID 101012087) has the molecular formula C27H54N2O14 and a molecular weight of 630.73 g/mol. Its IUPAC name is 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide.

Molecular Properties

• Compound Name: 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide
• PubChem CID: 101012087
• Molecular Formula: C27H54N2O14
• Molecular Weight: 630.73 g/mol
• Exact Mass: 630.36
• IUPAC Name: 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide
• SMILES: CCCCCCCCCCCCC(C(=O)NC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
• InChI: InChI=1S/C27H54N2O14/c1-2-3-4-5-6-7-8-9-10-11-12-15(24(40)28-26(42)22(38)20(36)18(34)16(32)13-30)25(41)29-27(43)23(39)21(37)19(35)17(33)14-31/h15-23,26-27,30-39,42-43H,2-14H2,1H3,(H,28,40)(H,29,41)/t15?,16-,17-,18-,19-,20+,21+,22-,23-,26?,27?/m1/s1
• InChIKey: PMDBCOVDCMWATL-QGMVJADKSA-N
• XLogP: -4.35
• TPSA: 300.96 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.73
LogP ≤ 5	-4.35
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide?

The IUPAC name of 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide (CID 101012087) is 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide.

What is the SMILES notation for 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide?

The canonical SMILES for 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide is CCCCCCCCCCCCC(C(=O)NC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)NC(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.

What is the InChIKey of 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide?

The InChIKey is PMDBCOVDCMWATL-QGMVJADKSA-N. The full InChI is InChI=1S/C27H54N2O14/c1-2-3-4-5-6-7-8-9-10-11-12-15(24(40)28-26(42)22(38)20(36)18(34)16(32)13-30)25(41)29-27(43)23(39)21(37)19(35)17(33)14-31/h15-23,26-27,30-39,42-43H,2-14H2,1H3,(H,28,40)(H,29,41)/t15?,16-,17-,18-,19-,20+,21+,22-,23-,26?,27?/m1/s1.

What are the key properties of 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide?

2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide has a molecular weight of 630.73 g/mol, XLogP of -4.35, 25 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dodecyl-N,N'-bis[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl]propanediamide is sourced from PubChem (CID 101012087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).