disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate

C20H31N2Na2O7P — CID 18378198

IUPACdisodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
SMILESCCCCCCCC(=O)NC(COP(=O)([O-])[O-])c1cccc(OCC(=O)N(C)C)c1.[Na+].[Na+]
InChIInChI=1S/C20H33N2O7P.2Na/c1-4-5-6-7-8-12-19(23)21-18(14-29-30(25,26)27)16-10-9-11-17(13-16)28-15-20(24)22(2)3;;/h9-11,13,18H,4-8,12,14-15H2,1-3H3,(H,21,23)(H2,25,26,27);;/q;2*+1/p-2
InChIKeyYKNRBESMKTXLDM-UHFFFAOYSA-L
MW488.43 g/mol
LogP-4.48
Rot. Bonds14

About disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate

disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate (PubChem CID 18378198) has the molecular formula C20H31N2Na2O7P and a molecular weight of 488.43 g/mol. Its IUPAC name is disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate.

Molecular Properties

Compound Namedisodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
PubChem CID18378198
Molecular FormulaC20H31N2Na2O7P
Molecular Weight488.43 g/mol
Exact Mass488.17
IUPAC Namedisodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate
SMILESCCCCCCCC(=O)NC(COP(=O)([O-])[O-])c1cccc(OCC(=O)N(C)C)c1.[Na+].[Na+]
InChIInChI=1S/C20H33N2O7P.2Na/c1-4-5-6-7-8-12-19(23)21-18(14-29-30(25,26)27)16-10-9-11-17(13-16)28-15-20(24)22(2)3;;/h9-11,13,18H,4-8,12,14-15H2,1-3H3,(H,21,23)(H2,25,26,27);;/q;2*+1/p-2
InChIKeyYKNRBESMKTXLDM-UHFFFAOYSA-L
XLogP-4.48
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.43
LogP ≤ 5-4.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate?
The IUPAC name of disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate (CID 18378198) is disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate.
What is the SMILES notation for disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate?
The canonical SMILES for disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate is CCCCCCCC(=O)NC(COP(=O)([O-])[O-])c1cccc(OCC(=O)N(C)C)c1.[Na+].[Na+].
What is the InChIKey of disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate?
The InChIKey is YKNRBESMKTXLDM-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H33N2O7P.2Na/c1-4-5-6-7-8-12-19(23)21-18(14-29-30(25,26)27)16-10-9-11-17(13-16)28-15-20(24)22(2)3;;/h9-11,13,18H,4-8,12,14-15H2,1-3H3,(H,21,23)(H2,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate?
disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate has a molecular weight of 488.43 g/mol, XLogP of -4.48, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-[3-[2-(dimethylamino)-2-oxoethoxy]phenyl]-2-(octanoylamino)ethyl] phosphate is sourced from PubChem (CID 18378198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).