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

C36H75N2O3P — CID 166006052

IUPACN-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
SMILESCCCCCCCCC(CCCCC)COP(=O)(NCCN1CCCC1)OCC(CCCCC)CCCCCCCC
InChIInChI=1S/C36H75N2O3P/c1-5-9-13-15-17-21-27-35(25-19-11-7-3)33-40-42(39,37-29-32-38-30-23-24-31-38)41-34-36(26-20-12-8-4)28-22-18-16-14-10-6-2/h35-36H,5-34H2,1-4H3,(H,37,39)
InChIKeyKQTVBKXSPZQPDR-UHFFFAOYSA-N
MW614.98 g/mol
LogP11.71
Rot. Bonds32

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

N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine (PubChem CID 166006052) has the molecular formula C36H75N2O3P and a molecular weight of 614.98 g/mol. Its IUPAC name is N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine.

Molecular Properties

Compound NameN-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
PubChem CID166006052
Molecular FormulaC36H75N2O3P
Molecular Weight614.98 g/mol
Exact Mass614.55
IUPAC NameN-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
SMILESCCCCCCCCC(CCCCC)COP(=O)(NCCN1CCCC1)OCC(CCCCC)CCCCCCCC
InChIInChI=1S/C36H75N2O3P/c1-5-9-13-15-17-21-27-35(25-19-11-7-3)33-40-42(39,37-29-32-38-30-23-24-31-38)41-34-36(26-20-12-8-4)28-22-18-16-14-10-6-2/h35-36H,5-34H2,1-4H3,(H,37,39)
InChIKeyKQTVBKXSPZQPDR-UHFFFAOYSA-N
XLogP11.71
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds32
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.98
LogP ≤ 511.71
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-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
The IUPAC name of N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine (CID 166006052) is N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine.
What is the SMILES notation for N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
The canonical SMILES for N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine is CCCCCCCCC(CCCCC)COP(=O)(NCCN1CCCC1)OCC(CCCCC)CCCCCCCC.
What is the InChIKey of N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
The InChIKey is KQTVBKXSPZQPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H75N2O3P/c1-5-9-13-15-17-21-27-35(25-19-11-7-3)33-40-42(39,37-29-32-38-30-23-24-31-38)41-34-36(26-20-12-8-4)28-22-18-16-14-10-6-2/h35-36H,5-34H2,1-4H3,(H,37,39).
What are the key properties of N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine?
N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine has a molecular weight of 614.98 g/mol, XLogP of 11.71, 32 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine is sourced from PubChem (CID 166006052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).