[(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate

C22H46NO7P — CID 90138815

IUPAC[(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate
SMILESCCCCO[C@H](CCOP(=O)(OCCCC)OCCCC)CCN(C=O)OCCCC
InChIInChI=1S/C22H46NO7P/c1-5-9-16-26-22(13-15-23(21-24)27-17-10-6-2)14-20-30-31(25,28-18-11-7-3)29-19-12-8-4/h21-22H,5-20H2,1-4H3/t22-/m0/s1
InChIKeyZJYPYWAJXLFUBF-QFIPXVFZSA-N
MW467.58 g/mol
LogP5.90
Rot. Bonds24

About [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate

[(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate (PubChem CID 90138815) has the molecular formula C22H46NO7P and a molecular weight of 467.58 g/mol. Its IUPAC name is [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate.

Molecular Properties

Compound Name[(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate
PubChem CID90138815
Molecular FormulaC22H46NO7P
Molecular Weight467.58 g/mol
Exact Mass467.30
IUPAC Name[(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate
SMILESCCCCO[C@H](CCOP(=O)(OCCCC)OCCCC)CCN(C=O)OCCCC
InChIInChI=1S/C22H46NO7P/c1-5-9-16-26-22(13-15-23(21-24)27-17-10-6-2)14-20-30-31(25,28-18-11-7-3)29-19-12-8-4/h21-22H,5-20H2,1-4H3/t22-/m0/s1
InChIKeyZJYPYWAJXLFUBF-QFIPXVFZSA-N
XLogP5.90
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.58
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dibutyl decyl phosphate
CID 19784867
butyl dihexyl phosphate
CID 22497695
dodecyl dioctyl phosphate
CID 57134013
diheptyl hexyl phosphate
CID 175578950
diheptyl propyl phosphate
CID 22497721
potassium tris-decyl phosphate
CID 21118666
methane;trioctyl phosphate
CID 174464331
alumane;trioctyl phosphate
CID 175071420
tributyl phosphate;trihydrochloride
CID 173157313
terbium;tributyl phosphate
CID 90187591
europium;tributyl phosphate
CID 90187569
2-(dimethylamino)ethyl ditetradecyl phosphate
CID 170237074

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate?
The IUPAC name of [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate (CID 90138815) is [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate.
What is the SMILES notation for [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate?
The canonical SMILES for [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate is CCCCO[C@H](CCOP(=O)(OCCCC)OCCCC)CCN(C=O)OCCCC.
What is the InChIKey of [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate?
The InChIKey is ZJYPYWAJXLFUBF-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H46NO7P/c1-5-9-16-26-22(13-15-23(21-24)27-17-10-6-2)14-20-30-31(25,28-18-11-7-3)29-19-12-8-4/h21-22H,5-20H2,1-4H3/t22-/m0/s1.
What are the key properties of [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate?
[(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate has a molecular weight of 467.58 g/mol, XLogP of 5.90, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-butoxy-5-[butoxy(formyl)amino]pentyl] dibutyl phosphate is sourced from PubChem (CID 90138815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).