CID 59966919

C26H47BN2O8 — CID 59966919

IUPAC—
SMILES[B]C1CC(OC(=O)CCC(=O)NCCCCCCNC(=O)OCC(O)COCCCC(C)C)C(CC)O1
InChIInChI=1S/C26H47BN2O8/c1-4-21-22(16-23(27)36-21)37-25(32)12-11-24(31)28-13-7-5-6-8-14-29-26(33)35-18-20(30)17-34-15-9-10-19(2)3/h19-23,30H,4-18H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyKHKNFDLPLSZSOE-UHFFFAOYSA-N
MW526.48 g/mol
LogP2.59
Rot. Bonds20

About CID 59966919

CID 59966919 (PubChem CID 59966919) has the molecular formula C26H47BN2O8 and a molecular weight of 526.48 g/mol.

Molecular Properties

Compound NameCID 59966919
PubChem CID59966919
Molecular FormulaC26H47BN2O8
Molecular Weight526.48 g/mol
Exact Mass526.34
IUPAC Name—
SMILES[B]C1CC(OC(=O)CCC(=O)NCCCCCCNC(=O)OCC(O)COCCCC(C)C)C(CC)O1
InChIInChI=1S/C26H47BN2O8/c1-4-21-22(16-23(27)36-21)37-25(32)12-11-24(31)28-13-7-5-6-8-14-29-26(33)35-18-20(30)17-34-15-9-10-19(2)3/h19-23,30H,4-18H2,1-3H3,(H,28,31)(H,29,33)
InChIKeyKHKNFDLPLSZSOE-UHFFFAOYSA-N
XLogP2.59
TPSA132.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.48
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-2,3-dioctadecoxypropyl] N-[6-(3-methylbutylamino)-6-oxohexyl]carbamate
CID 90248241
[(2S)-2,3-dioctadecoxypropyl] N-[6-[2-[2-[2-[(2S,4S,5S)-6-ethyl-3,4,5-trimethyloxan-2-yl]oxyethoxy]ethoxy]ethylamino]-6-oxohexyl]carbamate
CID 90245357
methyl 3-[[2-hydroxy-3-(4-methylpentoxy)propyl]amino]propanoate
CID 54935915
2-methylpropyl N-[6-(2-methylpropoxycarbonylamino)hexyl]carbamate
CID 91749295
4-methyl-N-(6-methylheptyl)pentanamide
CID 129055781
6-methyl-N-[3-[2-[2-(4-methylpentoxy)ethoxy]ethoxy]propyl]heptanamide
CID 130253038
ethane;(2-hydroxy-3-tetradecoxypropyl) N-(3-methylbutyl)carbamate;3-methoxy-3-methylbutan-1-ol
CID 142448950
1-(ethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 60702220
CID 177325159
CID 177325159
[2-hydroxy-3-[5-(2-hydroxy-3-propanoyloxypropoxy)pentoxy]propyl] propanoate
CID 160776856
1-(2-methoxyethoxyamino)-3-(4-methylpentoxy)propan-2-ol
CID 82723139
1-(4-methylpentoxy)-3-(oxan-4-ylmethylamino)propan-2-ol
CID 63712373

Frequently Asked Questions

What is the IUPAC name of CID 59966919?
The IUPAC name of CID 59966919 (CID 59966919) is not available.
What is the SMILES notation for CID 59966919?
The canonical SMILES for CID 59966919 is [B]C1CC(OC(=O)CCC(=O)NCCCCCCNC(=O)OCC(O)COCCCC(C)C)C(CC)O1.
What is the InChIKey of CID 59966919?
The InChIKey is KHKNFDLPLSZSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47BN2O8/c1-4-21-22(16-23(27)36-21)37-25(32)12-11-24(31)28-13-7-5-6-8-14-29-26(33)35-18-20(30)17-34-15-9-10-19(2)3/h19-23,30H,4-18H2,1-3H3,(H,28,31)(H,29,33).
What are the key properties of CID 59966919?
CID 59966919 has a molecular weight of 526.48 g/mol, XLogP of 2.59, 20 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59966919 is sourced from PubChem (CID 59966919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).