heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate

C31H63N2O5P — CID 166927405

IUPACheptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOP(=O)(NCCN1CCC1)OC
InChIInChI=1S/C31H63N2O5P/c1-4-6-8-10-13-17-22-30(23-18-14-11-9-7-5-2)38-31(34)24-19-15-12-16-20-29-37-39(35,36-3)32-25-28-33-26-21-27-33/h30H,4-29H2,1-3H3,(H,32,35)
InChIKeyBXZHQUYBURQNJI-UHFFFAOYSA-N
MW574.83 g/mol
LogP8.81
Rot. Bonds29

About heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate

heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate (PubChem CID 166927405) has the molecular formula C31H63N2O5P and a molecular weight of 574.83 g/mol. Its IUPAC name is heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate.

Molecular Properties

Compound Nameheptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate
PubChem CID166927405
Molecular FormulaC31H63N2O5P
Molecular Weight574.83 g/mol
Exact Mass574.45
IUPAC Nameheptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate
SMILESCCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOP(=O)(NCCN1CCC1)OC
InChIInChI=1S/C31H63N2O5P/c1-4-6-8-10-13-17-22-30(23-18-14-11-9-7-5-2)38-31(34)24-19-15-12-16-20-29-37-39(35,36-3)32-25-28-33-26-21-27-33/h30H,4-29H2,1-3H3,(H,32,35)
InChIKeyBXZHQUYBURQNJI-UHFFFAOYSA-N
XLogP8.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.83
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

heptadecan-9-yl 8-[[3-(dimethylamino)propylamino]-(8-heptadecan-9-yloxy-8-oxooctoxy)phosphoryl]oxyoctanoate
CID 166006076
6,26-dipentylhentriacontan-16-yl 4-pyrrolidin-1-ylbutanoate
CID 144641665
4-(4-pyrrolidin-1-ylbutanoyloxy)dodecanoic acid
CID 167542214
methyl 13-hexadecanoyloxyoctadecanoate
CID 175533930
undecan-6-yl octadecanoate
CID 164901581
icosan-10-yl decanoate
CID 152733830
octacosan-10-yl octadecanoate
CID 158256200
icosan-8-yl dodecanoate
CID 175390267
heptadecan-9-yl hexanoate
CID 163299458
N-[bis(2-pentyldecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
CID 166006052
N-[bis(2-decyldodecoxy)phosphoryl]-2-pyrrolidin-1-ylethanamine
CID 166006098
[(6Z,9Z,28Z,31Z)-heptatriaconta-6,9,28,31-tetraen-19-yl] 5-piperidin-1-ylpentanoate
CID 172949810

Frequently Asked Questions

What is the IUPAC name of heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate?
The IUPAC name of heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate (CID 166927405) is heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate.
What is the SMILES notation for heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate?
The canonical SMILES for heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate is CCCCCCCCC(CCCCCCCC)OC(=O)CCCCCCCOP(=O)(NCCN1CCC1)OC.
What is the InChIKey of heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate?
The InChIKey is BXZHQUYBURQNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63N2O5P/c1-4-6-8-10-13-17-22-30(23-18-14-11-9-7-5-2)38-31(34)24-19-15-12-16-20-29-37-39(35,36-3)32-25-28-33-26-21-27-33/h30H,4-29H2,1-3H3,(H,32,35).
What are the key properties of heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate?
heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate has a molecular weight of 574.83 g/mol, XLogP of 8.81, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptadecan-9-yl 8-[[2-(azetidin-1-yl)ethylamino]-methoxyphosphoryl]oxyoctanoate is sourced from PubChem (CID 166927405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).