[(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine

C48H96N2O4 — CID 130335722

IUPAC[(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine
SMILESCCCCCCCCCCCCC(CCCCCOC[C@@H]1CC[C@@H](CN)O1)C(CCCCCCCCC)CCCCCCCCOC[C@H]1CC[C@@H](CN)O1
InChIInChI=1S/C48H96N2O4/c1-3-5-7-9-11-12-13-15-19-24-31-44(32-26-22-28-38-52-42-48-36-34-46(40-50)54-48)43(29-23-18-14-10-8-6-4-2)30-25-20-16-17-21-27-37-51-41-47-35-33-45(39-49)53-47/h43-48H,3-42,49-50H2,1-2H3/t43?,44?,45-,46-,47+,48-/m0/s1
InChIKeyJDRFQEFTRXKRRW-WKPJHMKISA-N
MW765.31 g/mol
LogP13.01
Rot. Bonds41

About [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine

[(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine (PubChem CID 130335722) has the molecular formula C48H96N2O4 and a molecular weight of 765.31 g/mol. Its IUPAC name is [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine.

Molecular Properties

Compound Name[(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine
PubChem CID130335722
Molecular FormulaC48H96N2O4
Molecular Weight765.31 g/mol
Exact Mass764.74
IUPAC Name[(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine
SMILESCCCCCCCCCCCCC(CCCCCOC[C@@H]1CC[C@@H](CN)O1)C(CCCCCCCCC)CCCCCCCCOC[C@H]1CC[C@@H](CN)O1
InChIInChI=1S/C48H96N2O4/c1-3-5-7-9-11-12-13-15-19-24-31-44(32-26-22-28-38-52-42-48-36-34-46(40-50)54-48)43(29-23-18-14-10-8-6-4-2)30-25-20-16-17-21-27-37-51-41-47-35-33-45(39-49)53-47/h43-48H,3-42,49-50H2,1-2H3/t43?,44?,45-,46-,47+,48-/m0/s1
InChIKeyJDRFQEFTRXKRRW-WKPJHMKISA-N
XLogP13.01
TPSA88.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.31
LogP ≤ 513.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine?
The IUPAC name of [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine (CID 130335722) is [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine.
What is the SMILES notation for [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine?
The canonical SMILES for [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine is CCCCCCCCCCCCC(CCCCCOC[C@@H]1CC[C@@H](CN)O1)C(CCCCCCCCC)CCCCCCCCOC[C@H]1CC[C@@H](CN)O1.
What is the InChIKey of [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine?
The InChIKey is JDRFQEFTRXKRRW-WKPJHMKISA-N. The full InChI is InChI=1S/C48H96N2O4/c1-3-5-7-9-11-12-13-15-19-24-31-44(32-26-22-28-38-52-42-48-36-34-46(40-50)54-48)43(29-23-18-14-10-8-6-4-2)30-25-20-16-17-21-27-37-51-41-47-35-33-45(39-49)53-47/h43-48H,3-42,49-50H2,1-2H3/t43?,44?,45-,46-,47+,48-/m0/s1.
What are the key properties of [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine?
[(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine has a molecular weight of 765.31 g/mol, XLogP of 13.01, 41 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-[[10-[5-[[(2S,5S)-5-(aminomethyl)oxolan-2-yl]methoxy]pentyl]-9-nonyldocosoxy]methyl]oxolan-2-yl]methanamine is sourced from PubChem (CID 130335722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).