N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide

C46H64N2O2S2 — CID 20554130

IUPACN,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide
SMILESCCCCCCCCCC(C)(C)SN(C(=O)C(=O)N(SC(C)(C)CCCCCCCCC)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C46H64N2O2S2/c1-7-9-11-13-15-17-23-35-45(3,4)51-47(41-33-25-29-37-27-19-21-31-39(37)41)43(49)44(50)48(42-34-26-30-38-28-20-22-32-40(38)42)52-46(5,6)36-24-18-16-14-12-10-8-2/h19-22,25-34H,7-18,23-24,35-36H2,1-6H3
InChIKeyOLQKZFDSAAVKOA-UHFFFAOYSA-N
MW741.16 g/mol
LogP14.49
Rot. Bonds22

About N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide

N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide (PubChem CID 20554130) has the molecular formula C46H64N2O2S2 and a molecular weight of 741.16 g/mol. Its IUPAC name is N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide.

Molecular Properties

Compound NameN,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide
PubChem CID20554130
Molecular FormulaC46H64N2O2S2
Molecular Weight741.16 g/mol
Exact Mass740.44
IUPAC NameN,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide
SMILESCCCCCCCCCC(C)(C)SN(C(=O)C(=O)N(SC(C)(C)CCCCCCCCC)c1cccc2ccccc12)c1cccc2ccccc12
InChIInChI=1S/C46H64N2O2S2/c1-7-9-11-13-15-17-23-35-45(3,4)51-47(41-33-25-29-37-27-19-21-31-39(37)41)43(49)44(50)48(42-34-26-30-38-28-20-22-32-40(38)42)52-46(5,6)36-24-18-16-14-12-10-8-2/h19-22,25-34H,7-18,23-24,35-36H2,1-6H3
InChIKeyOLQKZFDSAAVKOA-UHFFFAOYSA-N
XLogP14.49
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.16
LogP ≤ 514.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-naphthalen-1-yl-N-tetradecylprop-2-enamide
CID 175049026
(2-hexyl-2-methyldecyl) naphthalene-1-carboxylate
CID 138503843
N,N-dimethylnaphthalen-1-amine;hydroxylamine
CID 135773162
N,N-dimethylnaphthalen-1-amine;sulfuric acid
CID 159908177
N'-cyclooctyl-N,N'-dinaphthalen-1-yl-N-octyloxamide
CID 57075383
heptane;phenanthrene
CID 157482146
2-amino-N-ethyl-2-methyl-N-naphthalen-1-ylpropanamide
CID 61265760
(E)-N-butyl-N-naphthalen-1-yl-3-phenylprop-2-enamide
CID 102223656
1-naphthalen-1-yldodecan-1-one
CID 3424169
methyl N-hexoxysulfinyl-N-naphthalen-1-ylcarbamate
CID 23464810
3-chloro-N-ethyl-2,2-dimethyl-N-naphthalen-1-ylpropanamide
CID 63678616
2-naphthalen-1-yl-N-octadecylacetamide
CID 71334923

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide?
The IUPAC name of N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide (CID 20554130) is N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide.
What is the SMILES notation for N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide?
The canonical SMILES for N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide is CCCCCCCCCC(C)(C)SN(C(=O)C(=O)N(SC(C)(C)CCCCCCCCC)c1cccc2ccccc12)c1cccc2ccccc12.
What is the InChIKey of N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide?
The InChIKey is OLQKZFDSAAVKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H64N2O2S2/c1-7-9-11-13-15-17-23-35-45(3,4)51-47(41-33-25-29-37-27-19-21-31-39(37)41)43(49)44(50)48(42-34-26-30-38-28-20-22-32-40(38)42)52-46(5,6)36-24-18-16-14-12-10-8-2/h19-22,25-34H,7-18,23-24,35-36H2,1-6H3.
What are the key properties of N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide?
N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide has a molecular weight of 741.16 g/mol, XLogP of 14.49, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(2-methylundecan-2-ylsulfanyl)-N,N'-dinaphthalen-1-yloxamide is sourced from PubChem (CID 20554130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).