CID 171807411

C38H59BN2O6 — CID 171807411

IUPAC—
SMILESCC(C)O.O=C(CCCCC(=O)N1Cc2ccccc2CCc2ccccc21)NCCCCCCO.[B]C1CCC(COC(C)C)O1
InChIInChI=1S/C27H36N2O3.C8H15BO2.C3H8O/c30-20-10-2-1-9-19-28-26(31)15-7-8-16-27(32)29-21-24-13-4-3-11-22(24)17-18-23-12-5-6-14-25(23)29;1-6(2)10-5-7-3-4-8(9)11-7;1-3(2)4/h3-6,11-14,30H,1-2,7-10,15-21H2,(H,28,31);6-8H,3-5H2,1-2H3;3-4H,1-2H3
InChIKeyWDJTVRVEVUCBGX-UHFFFAOYSA-N
MW650.71 g/mol
LogP6.02
Rot. Bonds14

About CID 171807411

CID 171807411 (PubChem CID 171807411) has the molecular formula C38H59BN2O6 and a molecular weight of 650.71 g/mol.

Molecular Properties

Compound NameCID 171807411
PubChem CID171807411
Molecular FormulaC38H59BN2O6
Molecular Weight650.71 g/mol
Exact Mass650.45
IUPAC Name—
SMILESCC(C)O.O=C(CCCCC(=O)N1Cc2ccccc2CCc2ccccc21)NCCCCCCO.[B]C1CCC(COC(C)C)O1
InChIInChI=1S/C27H36N2O3.C8H15BO2.C3H8O/c30-20-10-2-1-9-19-28-26(31)15-7-8-16-27(32)29-21-24-13-4-3-11-22(24)17-18-23-12-5-6-14-25(23)29;1-6(2)10-5-7-3-4-8(9)11-7;1-3(2)4/h3-6,11-14,30H,1-2,7-10,15-21H2,(H,28,31);6-8H,3-5H2,1-2H3;3-4H,1-2H3
InChIKeyWDJTVRVEVUCBGX-UHFFFAOYSA-N
XLogP6.02
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.71
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 171807411?
The IUPAC name of CID 171807411 (CID 171807411) is not available.
What is the SMILES notation for CID 171807411?
The canonical SMILES for CID 171807411 is CC(C)O.O=C(CCCCC(=O)N1Cc2ccccc2CCc2ccccc21)NCCCCCCO.[B]C1CCC(COC(C)C)O1.
What is the InChIKey of CID 171807411?
The InChIKey is WDJTVRVEVUCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O3.C8H15BO2.C3H8O/c30-20-10-2-1-9-19-28-26(31)15-7-8-16-27(32)29-21-24-13-4-3-11-22(24)17-18-23-12-5-6-14-25(23)29;1-6(2)10-5-7-3-4-8(9)11-7;1-3(2)4/h3-6,11-14,30H,1-2,7-10,15-21H2,(H,28,31);6-8H,3-5H2,1-2H3;3-4H,1-2H3.
What are the key properties of CID 171807411?
CID 171807411 has a molecular weight of 650.71 g/mol, XLogP of 6.02, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171807411 is sourced from PubChem (CID 171807411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).