N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide

C38H46N2O2 — CID 57075383

IUPACN'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide
SMILESCCCCCCCCN(C(=O)C(=O)N(c1cccc2ccccc12)C1CCCCCCC1)c1cccc2ccccc12
InChIInChI=1S/C38H46N2O2/c1-2-3-4-5-9-16-29-39(35-27-17-21-30-19-12-14-25-33(30)35)37(41)38(42)40(32-23-10-7-6-8-11-24-32)36-28-18-22-31-20-13-15-26-34(31)36/h12-15,17-22,25-28,32H,2-11,16,23-24,29H2,1H3
InChIKeyKITRCHKOMIIYCF-UHFFFAOYSA-N
MW562.80 g/mol
LogP9.83
Rot. Bonds10

About N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide

N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide (PubChem CID 57075383) has the molecular formula C38H46N2O2 and a molecular weight of 562.80 g/mol. Its IUPAC name is N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide.

Molecular Properties

Compound NameN'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide
PubChem CID57075383
Molecular FormulaC38H46N2O2
Molecular Weight562.80 g/mol
Exact Mass562.36
IUPAC NameN'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide
SMILESCCCCCCCCN(C(=O)C(=O)N(c1cccc2ccccc12)C1CCCCCCC1)c1cccc2ccccc12
InChIInChI=1S/C38H46N2O2/c1-2-3-4-5-9-16-29-39(35-27-17-21-30-19-12-14-25-33(30)35)37(41)38(42)40(32-23-10-7-6-8-11-24-32)36-28-18-22-31-20-13-15-26-34(31)36/h12-15,17-22,25-28,32H,2-11,16,23-24,29H2,1H3
InChIKeyKITRCHKOMIIYCF-UHFFFAOYSA-N
XLogP9.83
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.80
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide?
The IUPAC name of N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide (CID 57075383) is N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide.
What is the SMILES notation for N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide?
The canonical SMILES for N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide is CCCCCCCCN(C(=O)C(=O)N(c1cccc2ccccc12)C1CCCCCCC1)c1cccc2ccccc12.
What is the InChIKey of N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide?
The InChIKey is KITRCHKOMIIYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O2/c1-2-3-4-5-9-16-29-39(35-27-17-21-30-19-12-14-25-33(30)35)37(41)38(42)40(32-23-10-7-6-8-11-24-32)36-28-18-22-31-20-13-15-26-34(31)36/h12-15,17-22,25-28,32H,2-11,16,23-24,29H2,1H3.
What are the key properties of N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide?
N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide has a molecular weight of 562.80 g/mol, XLogP of 9.83, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide is sourced from PubChem (CID 57075383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).