2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane

C22H19NO5P- — CID 160935239

IUPAC2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane
SMILESC.C=C=C=C=C=C=C=C=C(C#CC#CC#COP(=O)([O-])OCCNC(C)=O)CC
InChIInChI=1S/C21H16NO5P.CH4/c1-4-6-7-8-9-12-15-21(5-2)16-13-10-11-14-18-26-28(24,25)27-19-17-22-20(3)23;/h1,5,17,19H2,2-3H3,(H,22,23)(H,24,25);1H4/p-1
InChIKeySTUFJJKNOPWMSW-UHFFFAOYSA-M
MW408.37 g/mol
LogP2.28
Rot. Bonds6

About 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane

2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane (PubChem CID 160935239) has the molecular formula C22H19NO5P- and a molecular weight of 408.37 g/mol. Its IUPAC name is 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane.

Molecular Properties

Compound Name2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane
PubChem CID160935239
Molecular FormulaC22H19NO5P-
Molecular Weight408.37 g/mol
Exact Mass408.10
IUPAC Name2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane
SMILESC.C=C=C=C=C=C=C=C=C(C#CC#CC#COP(=O)([O-])OCCNC(C)=O)CC
InChIInChI=1S/C21H16NO5P.CH4/c1-4-6-7-8-9-12-15-21(5-2)16-13-10-11-14-18-26-28(24,25)27-19-17-22-20(3)23;/h1,5,17,19H2,2-3H3,(H,22,23)(H,24,25);1H4/p-1
InChIKeySTUFJJKNOPWMSW-UHFFFAOYSA-M
XLogP2.28
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.37
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane?
The IUPAC name of 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane (CID 160935239) is 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane.
What is the SMILES notation for 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane?
The canonical SMILES for 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane is C.C=C=C=C=C=C=C=C=C(C#CC#CC#COP(=O)([O-])OCCNC(C)=O)CC.
What is the InChIKey of 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane?
The InChIKey is STUFJJKNOPWMSW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H16NO5P.CH4/c1-4-6-7-8-9-12-15-21(5-2)16-13-10-11-14-18-26-28(24,25)27-19-17-22-20(3)23;/h1,5,17,19H2,2-3H3,(H,22,23)(H,24,25);1H4/p-1.
What are the key properties of 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane?
2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane has a molecular weight of 408.37 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoethyl 7-ethylpentadeca-7,8,9,10,11,12,13,14-octaen-1,3,5-triynyl phosphate;methane is sourced from PubChem (CID 160935239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).