1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium

C26H50N4O4P+ — CID 123154188

IUPAC1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium
SMILES[H]/N=[P+](\OCCC#N)OC(CNC(=O)CC(C)(C)CC(C)(C)C)CNC(=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C26H49N4O4P/c1-23(2,3)18-25(7,8)14-21(31)29-16-20(34-35(28)33-13-11-12-27)17-30-22(32)15-26(9,10)19-24(4,5)6/h20,28H,11,13-19H2,1-10H3,(H-,29,30,31,32)/p+1
InChIKeyMOJMVODYKQOPQU-UHFFFAOYSA-O
MW513.68 g/mol
LogP6.31
Rot. Bonds15

About 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium

1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium (PubChem CID 123154188) has the molecular formula C26H50N4O4P+ and a molecular weight of 513.68 g/mol. Its IUPAC name is 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium.

Molecular Properties

Compound Name1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium
PubChem CID123154188
Molecular FormulaC26H50N4O4P+
Molecular Weight513.68 g/mol
Exact Mass513.36
IUPAC Name1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium
SMILES[H]/N=[P+](\OCCC#N)OC(CNC(=O)CC(C)(C)CC(C)(C)C)CNC(=O)CC(C)(C)CC(C)(C)C
InChIInChI=1S/C26H49N4O4P/c1-23(2,3)18-25(7,8)14-21(31)29-16-20(34-35(28)33-13-11-12-27)17-30-22(32)15-26(9,10)19-24(4,5)6/h20,28H,11,13-19H2,1-10H3,(H-,29,30,31,32)/p+1
InChIKeyMOJMVODYKQOPQU-UHFFFAOYSA-O
XLogP6.31
TPSA124.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 56.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium?
The IUPAC name of 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium (CID 123154188) is 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium.
What is the SMILES notation for 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium?
The canonical SMILES for 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium is [H]/N=[P+](\OCCC#N)OC(CNC(=O)CC(C)(C)CC(C)(C)C)CNC(=O)CC(C)(C)CC(C)(C)C.
What is the InChIKey of 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium?
The InChIKey is MOJMVODYKQOPQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H49N4O4P/c1-23(2,3)18-25(7,8)14-21(31)29-16-20(34-35(28)33-13-11-12-27)17-30-22(32)15-26(9,10)19-24(4,5)6/h20,28H,11,13-19H2,1-10H3,(H-,29,30,31,32)/p+1.
What are the key properties of 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium?
1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium has a molecular weight of 513.68 g/mol, XLogP of 6.31, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(3,3,5,5-tetramethylhexanoylamino)propan-2-yloxy-(2-cyanoethoxy)-iminophosphanium is sourced from PubChem (CID 123154188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).