19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate

C52H102N2O3 — CID 178090026

IUPAC19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(OC(=O)CCCN1CCCCCC1)C(=O)NCCCC
InChIInChI=1S/C52H102N2O3/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-52(51(56)53-46-9-6-3,57-50(55)43-42-49-54-47-40-36-37-41-48-54)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-49H2,1-3H3,(H,53,56)
InChIKeyNUPDNNZIVDAQNN-UHFFFAOYSA-N
MW803.40 g/mol
LogP16.14
Rot. Bonds43

About 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate

19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate (PubChem CID 178090026) has the molecular formula C52H102N2O3 and a molecular weight of 803.40 g/mol. Its IUPAC name is 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate.

Molecular Properties

Compound Name19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate
PubChem CID178090026
Molecular FormulaC52H102N2O3
Molecular Weight803.40 g/mol
Exact Mass802.79
IUPAC Name19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(OC(=O)CCCN1CCCCCC1)C(=O)NCCCC
InChIInChI=1S/C52H102N2O3/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-52(51(56)53-46-9-6-3,57-50(55)43-42-49-54-47-40-36-37-41-48-54)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-49H2,1-3H3,(H,53,56)
InChIKeyNUPDNNZIVDAQNN-UHFFFAOYSA-N
XLogP16.14
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds43
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.40
LogP ≤ 516.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate with MolForge

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Related Compounds

nonan-5-yl (Z)-10-[4-(azepan-1-yl)butanoyloxy]-10-(butylcarbamoyl)octacos-19-enoate
CID 178090031
1-pentyl-3-(6-piperidin-1-ylhexyl)urea
CID 58599050
1-octadecyl-3-(3-piperidin-1-ylpropyl)urea
CID 139652296
[(6Z,9Z,28Z,31Z)-19-(butylcarbamoyl)heptatriaconta-6,9,28,31-tetraen-19-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 178090022
2-piperidin-1-ylethyl heptadecanoate
CID 118631056
CID 162323144
CID 162323144
1-O-ethyl 2-O,3-O-dioctyl 2-(4-pyrrolidin-1-ylbutanoyloxy)propane-1,2,3-tricarboxylate
CID 176560903
3-piperidin-1-ylpropyl N-octylcarbamate
CID 11417860
ethyl 4-piperidin-1-ylbutanoate
CID 14044356
methyl 4-(azocan-1-yl)butanoate
CID 43377737
2-amino-N-[3-(azepan-1-yl)propyl]-2-methylpentanamide
CID 119831283
1-octyl-3-(2-piperidin-1-ylethyl)urea
CID 139652292

Frequently Asked Questions

What is the IUPAC name of 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate?
The IUPAC name of 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate (CID 178090026) is 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate.
What is the SMILES notation for 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate?
The canonical SMILES for 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate is CCCCCCCCCCCCCCCCCCC(CCCCCCCCCCCCCCCCCC)(OC(=O)CCCN1CCCCCC1)C(=O)NCCCC.
What is the InChIKey of 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate?
The InChIKey is NUPDNNZIVDAQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H102N2O3/c1-4-7-10-12-14-16-18-20-22-24-26-28-30-32-34-38-44-52(51(56)53-46-9-6-3,57-50(55)43-42-49-54-47-40-36-37-41-48-54)45-39-35-33-31-29-27-25-23-21-19-17-15-13-11-8-5-2/h4-49H2,1-3H3,(H,53,56).
What are the key properties of 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate?
19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate has a molecular weight of 803.40 g/mol, XLogP of 16.14, 43 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(butylcarbamoyl)heptatriacontan-19-yl 4-(azepan-1-yl)butanoate is sourced from PubChem (CID 178090026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).