[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium

C19H35NO3P+ — CID 89305113

IUPAC[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C(N(OC(C)C1=CC=CCC1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H35NO3P/c1-9-22-24(21)17(18(3,4)5)20(19(6,7)8)23-15(2)16-13-11-10-12-14-16/h10-11,13,15,17H,9,12,14H2,1-8H3/q+1
InChIKeyVMZCAYCKZLUKKX-UHFFFAOYSA-N
MW356.47 g/mol
LogP5.83
Rot. Bonds7

About [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium

[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium (PubChem CID 89305113) has the molecular formula C19H35NO3P+ and a molecular weight of 356.47 g/mol. Its IUPAC name is [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium
PubChem CID89305113
Molecular FormulaC19H35NO3P+
Molecular Weight356.47 g/mol
Exact Mass356.23
IUPAC Name[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium
SMILESCCO[P+](=O)C(N(OC(C)C1=CC=CCC1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H35NO3P/c1-9-22-24(21)17(18(3,4)5)20(19(6,7)8)23-15(2)16-13-11-10-12-14-16/h10-11,13,15,17H,9,12,14H2,1-8H3/q+1
InChIKeyVMZCAYCKZLUKKX-UHFFFAOYSA-N
XLogP5.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.47
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium?
The IUPAC name of [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium (CID 89305113) is [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium.
What is the SMILES notation for [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium?
The canonical SMILES for [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium is CCO[P+](=O)C(N(OC(C)C1=CC=CCC1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium?
The InChIKey is VMZCAYCKZLUKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35NO3P/c1-9-22-24(21)17(18(3,4)5)20(19(6,7)8)23-15(2)16-13-11-10-12-14-16/h10-11,13,15,17H,9,12,14H2,1-8H3/q+1.
What are the key properties of [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium?
[1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium has a molecular weight of 356.47 g/mol, XLogP of 5.83, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[tert-butyl(1-cyclohexa-1,3-dien-1-ylethoxy)amino]-2,2-dimethylpropyl]-ethoxy-oxophosphanium is sourced from PubChem (CID 89305113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).