tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)

C54H116N6O12P2S2 — CID 91810829

About tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)

tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane) (PubChem CID 91810829) has the molecular formula C54H116N6O12P2S2 and a molecular weight of 1167.63 g/mol. Its IUPAC name is tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane).

Molecular Properties

• Compound Name: tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)
• PubChem CID: 91810829
• Molecular Formula: C54H116N6O12P2S2
• Molecular Weight: 1167.63 g/mol
• Exact Mass: 1166.76
• IUPAC Name: tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)
• SMILES: CCCCCCCC/C=C\CCCCCCCCOP(O)(O)=S.CCCCCCCC/C=C\CCCCCCCCOP(O)(O)=S.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O
• InChI: InChI=1S/2C18H37O3PS.3C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23;3*7-4-2-1-3-5(8)6(9)10/h2*9-10H,2-8,11-18H2,1H3,(H2,19,20,23);3*5H,1-4,7-8H2,(H,9,10)/b2*10-9-;;;/t;;3*5-/m..000/s1
• InChIKey: GQBCITQVYFJKAE-ALBWQQKQSA-N
• XLogP: 11.08
• TPSA: 367.40 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 49
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1167.63
LogP ≤ 5	11.08
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)?

The IUPAC name of tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane) (CID 91810829) is tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane).

What is the SMILES notation for tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)?

The canonical SMILES for tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane) is CCCCCCCC/C=C\CCCCCCCCOP(O)(O)=S.CCCCCCCC/C=C\CCCCCCCCOP(O)(O)=S.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.NCCCC[C@H](N)C(=O)O.

What is the InChIKey of tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)?

The InChIKey is GQBCITQVYFJKAE-ALBWQQKQSA-N. The full InChI is InChI=1S/2C18H37O3PS.3C6H14N2O2/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-22(19,20)23;3*7-4-2-1-3-5(8)6(9)10/h2*9-10H,2-8,11-18H2,1H3,(H2,19,20,23);3*5H,1-4,7-8H2,(H,9,10)/b2*10-9-;;;/t;;3*5-/m..000/s1.

What are the key properties of tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)?

tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane) has a molecular weight of 1167.63 g/mol, XLogP of 11.08, 49 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane) is sourced from PubChem (CID 91810829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).