N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide

C22H38N4O2 — CID 57256742

IUPACN-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(N=O)N=O)cc1
InChIInChI=1S/C22H38N4O2/c1-3-5-7-9-11-13-19-25(20-14-12-10-8-6-4-2)21-15-17-22(18-16-21)26(23-27)24-28/h15-18H,3-14,19-20H2,1-2H3
InChIKeyWHJUHDIEFNSWEH-UHFFFAOYSA-N
MW390.57 g/mol
LogP7.38
Rot. Bonds18

About N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide

N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide (PubChem CID 57256742) has the molecular formula C22H38N4O2 and a molecular weight of 390.57 g/mol. Its IUPAC name is N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide.

Molecular Properties

Compound NameN-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
PubChem CID57256742
Molecular FormulaC22H38N4O2
Molecular Weight390.57 g/mol
Exact Mass390.30
IUPAC NameN-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(N=O)N=O)cc1
InChIInChI=1S/C22H38N4O2/c1-3-5-7-9-11-13-19-25(20-14-12-10-8-6-4-2)21-15-17-22(18-16-21)26(23-27)24-28/h15-18H,3-14,19-20H2,1-2H3
InChIKeyWHJUHDIEFNSWEH-UHFFFAOYSA-N
XLogP7.38
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.57
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-diheptyl-4-methylaniline
CID 20558578
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
4-[nonyl(pentyl)amino]phenol
CID 174874757
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,4-dibutyl-N-octylaniline
CID 175203597
4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
CID 173423264

Frequently Asked Questions

What is the IUPAC name of N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide?
The IUPAC name of N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide (CID 57256742) is N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide.
What is the SMILES notation for N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide?
The canonical SMILES for N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide is CCCCCCCCN(CCCCCCCC)c1ccc(N(N=O)N=O)cc1.
What is the InChIKey of N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide?
The InChIKey is WHJUHDIEFNSWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O2/c1-3-5-7-9-11-13-19-25(20-14-12-10-8-6-4-2)21-15-17-22(18-16-21)26(23-27)24-28/h15-18H,3-14,19-20H2,1-2H3.
What are the key properties of N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide?
N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide has a molecular weight of 390.57 g/mol, XLogP of 7.38, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dioctylamino)phenyl]-N-nitrosonitrous amide is sourced from PubChem (CID 57256742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).