CID 54062484

C27H53BNO7P — CID 54062484

IUPAC—
SMILES[B][C@@H]1O[C@H](COCCCCCCCC)C(O[P+]([O-])(O)OCCCCCCCCC)C1NC(=O)C(C)(C)C
InChIInChI=1S/C27H53BNO7P/c1-6-8-10-12-14-16-18-20-34-37(31,32)36-24-22(21-33-19-17-15-13-11-9-7-2)35-25(28)23(24)29-26(30)27(3,4)5/h22-25H,6-21H2,1-5H3,(H,29,30)(H,31,32)/t22-,23?,24?,25-/m1/s1
InChIKeyNKZAAOFEOWLARI-WXPCENJTSA-N
MW545.51 g/mol
LogP4.97
Rot. Bonds21

About CID 54062484

CID 54062484 (PubChem CID 54062484) has the molecular formula C27H53BNO7P and a molecular weight of 545.51 g/mol.

Molecular Properties

Compound NameCID 54062484
PubChem CID54062484
Molecular FormulaC27H53BNO7P
Molecular Weight545.51 g/mol
Exact Mass545.37
IUPAC Name—
SMILES[B][C@@H]1O[C@H](COCCCCCCCC)C(O[P+]([O-])(O)OCCCCCCCCC)C1NC(=O)C(C)(C)C
InChIInChI=1S/C27H53BNO7P/c1-6-8-10-12-14-16-18-20-34-37(31,32)36-24-22(21-33-19-17-15-13-11-9-7-2)35-25(28)23(24)29-26(30)27(3,4)5/h22-25H,6-21H2,1-5H3,(H,29,30)(H,31,32)/t22-,23?,24?,25-/m1/s1
InChIKeyNKZAAOFEOWLARI-WXPCENJTSA-N
XLogP4.97
TPSA109.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.51
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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[42,44,46,48,50,52,54,56-octapentoxy-5,10,15,20,25,30,35,40-octakis(pentoxymethyl)-43,45,47,49,51,53,55-heptakis[(2,2,2-trifluoroacetyl)oxy]-2,4,7,9,12,14,17,19,22,24,27,29,32,34,37,39-hexadecaoxanonacyclo[36.2.2.23,6.28,11.213,16.218,21.223,26.228,31.233,36]hexapentacontan-41-yl] 2,2,2-trifluoroacetate
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Frequently Asked Questions

What is the IUPAC name of CID 54062484?
The IUPAC name of CID 54062484 (CID 54062484) is not available.
What is the SMILES notation for CID 54062484?
The canonical SMILES for CID 54062484 is [B][C@@H]1O[C@H](COCCCCCCCC)C(O[P+]([O-])(O)OCCCCCCCCC)C1NC(=O)C(C)(C)C.
What is the InChIKey of CID 54062484?
The InChIKey is NKZAAOFEOWLARI-WXPCENJTSA-N. The full InChI is InChI=1S/C27H53BNO7P/c1-6-8-10-12-14-16-18-20-34-37(31,32)36-24-22(21-33-19-17-15-13-11-9-7-2)35-25(28)23(24)29-26(30)27(3,4)5/h22-25H,6-21H2,1-5H3,(H,29,30)(H,31,32)/t22-,23?,24?,25-/m1/s1.
What are the key properties of CID 54062484?
CID 54062484 has a molecular weight of 545.51 g/mol, XLogP of 4.97, 21 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 54062484 is sourced from PubChem (CID 54062484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).