N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine

C50H103N2O3P — CID 166006098

IUPACN-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
SMILESCCCCCCCCCCC(CCCCCCCCCC)COP(=O)(NCCN1CCCC1)OCC(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C50H103N2O3P/c1-5-9-13-17-21-25-29-33-39-49(40-34-30-26-22-18-14-10-6-2)47-54-56(53,51-43-46-52-44-37-38-45-52)55-48-50(41-35-31-27-23-19-15-11-7-3)42-36-32-28-24-20-16-12-8-4/h49-50H,5-48H2,1-4H3,(H,51,53)
InChIKeyBATFYHBGXLODFD-UHFFFAOYSA-N
MW811.36 g/mol
LogP17.17
Rot. Bonds46

About N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine

N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine (PubChem CID 166006098) has the molecular formula C50H103N2O3P and a molecular weight of 811.36 g/mol. Its IUPAC name is N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
PubChem CID166006098
Molecular FormulaC50H103N2O3P
Molecular Weight811.36 g/mol
Exact Mass810.77
IUPAC NameN-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
SMILESCCCCCCCCCCC(CCCCCCCCCC)COP(=O)(NCCN1CCCC1)OCC(CCCCCCCCCC)CCCCCCCCCC
InChIInChI=1S/C50H103N2O3P/c1-5-9-13-17-21-25-29-33-39-49(40-34-30-26-22-18-14-10-6-2)47-54-56(53,51-43-46-52-44-37-38-45-52)55-48-50(41-35-31-27-23-19-15-11-7-3)42-36-32-28-24-20-16-12-8-4/h49-50H,5-48H2,1-4H3,(H,51,53)
InChIKeyBATFYHBGXLODFD-UHFFFAOYSA-N
XLogP17.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds46
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.36
LogP ≤ 517.17
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-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine (CID 166006098) is N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine is CCCCCCCCCCC(CCCCCCCCCC)COP(=O)(NCCN1CCCC1)OCC(CCCCCCCCCC)CCCCCCCCCC.
What is the InChIKey of N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is BATFYHBGXLODFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H103N2O3P/c1-5-9-13-17-21-25-29-33-39-49(40-34-30-26-22-18-14-10-6-2)47-54-56(53,51-43-46-52-44-37-38-45-52)55-48-50(41-35-31-27-23-19-15-11-7-3)42-36-32-28-24-20-16-12-8-4/h49-50H,5-48H2,1-4H3,(H,51,53).
What are the key properties of N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 811.36 g/mol, XLogP of 17.17, 46 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 166006098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).