N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine

C32H50NO3P — CID 23414661

IUPACN-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
SMILESCNCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C32H50NO3P/c1-29(2,3)23-17-21-16-22-18-24(30(4,5)6)20-26(32(10,11)12)28(22)36-37(34-15-14-33-13)35-27(21)25(19-23)31(7,8)9/h17-20,33H,14-16H2,1-13H3
InChIKeyYMUPJBLTXIUXRH-UHFFFAOYSA-N
MW527.73 g/mol
LogP8.70
Rot. Bonds4

About N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine

N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine (PubChem CID 23414661) has the molecular formula C32H50NO3P and a molecular weight of 527.73 g/mol. Its IUPAC name is N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine.

Molecular Properties

Compound NameN-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
PubChem CID23414661
Molecular FormulaC32H50NO3P
Molecular Weight527.73 g/mol
Exact Mass527.35
IUPAC NameN-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine
SMILESCNCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1
InChIInChI=1S/C32H50NO3P/c1-29(2,3)23-17-21-16-22-18-24(30(4,5)6)20-26(32(10,11)12)28(22)36-37(34-15-14-33-13)35-27(21)25(19-23)31(7,8)9/h17-20,33H,14-16H2,1-13H3
InChIKeyYMUPJBLTXIUXRH-UHFFFAOYSA-N
XLogP8.70
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.73
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
The IUPAC name of N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine (CID 23414661) is N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine.
What is the SMILES notation for N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
The canonical SMILES for N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine is CNCCOP1Oc2c(cc(C(C)(C)C)cc2C(C)(C)C)Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O1.
What is the InChIKey of N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
The InChIKey is YMUPJBLTXIUXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50NO3P/c1-29(2,3)23-17-21-16-22-18-24(30(4,5)6)20-26(32(10,11)12)28(22)36-37(34-15-14-33-13)35-27(21)25(19-23)31(7,8)9/h17-20,33H,14-16H2,1-13H3.
What are the key properties of N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine?
N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine has a molecular weight of 527.73 g/mol, XLogP of 8.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]ethanamine is sourced from PubChem (CID 23414661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).