1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium

C23H44F6N4O6P+ — CID 121351945

IUPAC1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium
SMILESCC(C)N(C(C)C)[P+](O)(OC(COCCNC(=O)C(F)(F)F)COCCNC(=O)C(F)(F)F)N(C(C)C)C(C)C
InChIInChI=1S/C23H43F6N4O6P/c1-15(2)32(16(3)4)40(36,33(17(5)6)18(7)8)39-19(13-37-11-9-30-20(34)22(24,25)26)14-38-12-10-31-21(35)23(27,28)29/h15-19,36H,9-14H2,1-8H3,(H-,30,31,34,35)/p+1
InChIKeyQZBUAXBPNSQPBW-UHFFFAOYSA-O
MW617.59 g/mol
LogP3.67
Rot. Bonds18

About 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium

1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium (PubChem CID 121351945) has the molecular formula C23H44F6N4O6P+ and a molecular weight of 617.59 g/mol. Its IUPAC name is 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium.

Molecular Properties

Compound Name1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium
PubChem CID121351945
Molecular FormulaC23H44F6N4O6P+
Molecular Weight617.59 g/mol
Exact Mass617.29
IUPAC Name1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium
SMILESCC(C)N(C(C)C)[P+](O)(OC(COCCNC(=O)C(F)(F)F)COCCNC(=O)C(F)(F)F)N(C(C)C)C(C)C
InChIInChI=1S/C23H43F6N4O6P/c1-15(2)32(16(3)4)40(36,33(17(5)6)18(7)8)39-19(13-37-11-9-30-20(34)22(24,25)26)14-38-12-10-31-21(35)23(27,28)29/h15-19,36H,9-14H2,1-8H3,(H-,30,31,34,35)/p+1
InChIKeyQZBUAXBPNSQPBW-UHFFFAOYSA-O
XLogP3.67
TPSA112.60 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.59
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
The IUPAC name of 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium (CID 121351945) is 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium.
What is the SMILES notation for 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
The canonical SMILES for 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium is CC(C)N(C(C)C)[P+](O)(OC(COCCNC(=O)C(F)(F)F)COCCNC(=O)C(F)(F)F)N(C(C)C)C(C)C.
What is the InChIKey of 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
The InChIKey is QZBUAXBPNSQPBW-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H43F6N4O6P/c1-15(2)32(16(3)4)40(36,33(17(5)6)18(7)8)39-19(13-37-11-9-30-20(34)22(24,25)26)14-38-12-10-31-21(35)23(27,28)29/h15-19,36H,9-14H2,1-8H3,(H-,30,31,34,35)/p+1.
What are the key properties of 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium?
1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium has a molecular weight of 617.59 g/mol, XLogP of 3.67, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]propan-2-yloxy-bis[di(propan-2-yl)amino]-hydroxyphosphanium is sourced from PubChem (CID 121351945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).