propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate

C35H51N5O9P- — CID 168771045

IUPACpropan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate
SMILESCC(C)OP(=O)([O-])OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CNc1ccccc1-2
InChIInChI=1S/C35H52N5O9P/c1-28(2)49-50(42,43)48-18-10-4-3-9-16-36-33(41)15-19-44-21-23-46-25-26-47-24-22-45-20-17-40-35-30-12-6-5-11-29(30)27-37-32-14-8-7-13-31(32)34(35)38-39-40/h5-8,11-14,28,37H,3-4,9-10,15-27H2,1-2H3,(H,36,41)(H,42,43)/p-1
InChIKeyHCGZJXZUUHPVRM-UHFFFAOYSA-M
MW716.79 g/mol
LogP4.58
Rot. Bonds25

About propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate

propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate (PubChem CID 168771045) has the molecular formula C35H51N5O9P- and a molecular weight of 716.79 g/mol. Its IUPAC name is propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate.

Molecular Properties

Compound Namepropan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate
PubChem CID168771045
Molecular FormulaC35H51N5O9P-
Molecular Weight716.79 g/mol
Exact Mass716.34
IUPAC Namepropan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate
SMILESCC(C)OP(=O)([O-])OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CNc1ccccc1-2
InChIInChI=1S/C35H52N5O9P/c1-28(2)49-50(42,43)48-18-10-4-3-9-16-36-33(41)15-19-44-21-23-46-25-26-47-24-22-45-20-17-40-35-30-12-6-5-11-29(30)27-37-32-14-8-7-13-31(32)34(35)38-39-40/h5-8,11-14,28,37H,3-4,9-10,15-27H2,1-2H3,(H,36,41)(H,42,43)/p-1
InChIKeyHCGZJXZUUHPVRM-UHFFFAOYSA-M
XLogP4.58
TPSA167.35 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.79
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate?
The IUPAC name of propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate (CID 168771045) is propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate.
What is the SMILES notation for propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate?
The canonical SMILES for propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate is CC(C)OP(=O)([O-])OCCCCCCNC(=O)CCOCCOCCOCCOCCn1nnc2c1-c1ccccc1CNc1ccccc1-2.
What is the InChIKey of propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate?
The InChIKey is HCGZJXZUUHPVRM-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H52N5O9P/c1-28(2)49-50(42,43)48-18-10-4-3-9-16-36-33(41)15-19-44-21-23-46-25-26-47-24-22-45-20-17-40-35-30-12-6-5-11-29(30)27-37-32-14-8-7-13-31(32)34(35)38-39-40/h5-8,11-14,28,37H,3-4,9-10,15-27H2,1-2H3,(H,36,41)(H,42,43)/p-1.
What are the key properties of propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate?
propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate has a molecular weight of 716.79 g/mol, XLogP of 4.58, 25 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 6-[3-[2-[2-[2-[2-(3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaen-3-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]hexyl phosphate is sourced from PubChem (CID 168771045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).