tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)

C63H126N12O9P- — CID 159305613

About tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)

tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole) (PubChem CID 159305613) has the molecular formula C63H126N12O9P- and a molecular weight of 1226.75 g/mol. Its IUPAC name is tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole).

Molecular Properties

• Compound Name: tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)
• PubChem CID: 159305613
• Molecular Formula: C63H126N12O9P-
• Molecular Weight: 1226.75 g/mol
• Exact Mass: 1225.95
• IUPAC Name: tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)
• SMILES: C=P([O-])(OC)OCC.CCC(CC)(CC)CC.CCCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C.CCCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C.CCCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C.c1cn[nH]n1.c1cn[nH]n1.c1cn[nH]n1.c1cn[nH]n1
• InChI: InChI=1S/3C14H28O2.C9H20.C4H10O3P.4C2H3N3/c3*1-6-8-9-15-14-12(5)10(3)11(4)13(7-2)16-14;1-5-9(6-2,7-3)8-4;1-4-7-8(3,5)6-2;4*1-2-4-5-3-1/h3*10-14H,6-9H2,1-5H3;5-8H2,1-4H3;3-4H2,1-2H3;4*1-2H,(H,3,4,5)/q;;;;-1;;;;/t3*10-,11-,12?,13?,14-;;;;;;/m000....../s1
• InChIKey: LBWOQIRSKUIQFZ-UVIQAQNGSA-N
• XLogP: 14.59
• TPSA: 263.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1226.75
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)?

The IUPAC name of tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole) (CID 159305613) is tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole).

What is the SMILES notation for tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)?

The canonical SMILES for tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole) is C=P([O-])(OC)OCC.CCC(CC)(CC)CC.CCCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C.CCCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C.CCCCO[C@H]1OC(CC)[C@@H](C)[C@H](C)C1C.c1cn[nH]n1.c1cn[nH]n1.c1cn[nH]n1.c1cn[nH]n1.

What is the InChIKey of tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)?

The InChIKey is LBWOQIRSKUIQFZ-UVIQAQNGSA-N. The full InChI is InChI=1S/3C14H28O2.C9H20.C4H10O3P.4C2H3N3/c3*1-6-8-9-15-14-12(5)10(3)11(4)13(7-2)16-14;1-5-9(6-2,7-3)8-4;1-4-7-8(3,5)6-2;4*1-2-4-5-3-1/h3*10-14H,6-9H2,1-5H3;5-8H2,1-4H3;3-4H2,1-2H3;4*1-2H,(H,3,4,5)/q;;;;-1;;;;/t3*10-,11-,12?,13?,14-;;;;;;/m000....../s1.

What are the key properties of tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole)?

tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole) has a molecular weight of 1226.75 g/mol, XLogP of 14.59, 22 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tris((2S,4S,5S)-2-butoxy-6-ethyl-3,4,5-trimethyloxane);3,3-diethylpentane;ethoxy-methoxy-methylidene-oxido-λ5-phosphane;tetrakis(2H-triazole) is sourced from PubChem (CID 159305613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).