N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide

C18H38N2O — CID 71751126

IUPACN,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide
SMILES[2H]C([2H])(CCCCCC(C)C)N(N=O)C([2H])([2H])CCCCCC(C)C
InChIInChI=1S/C18H38N2O/c1-17(2)13-9-5-7-11-15-20(19-21)16-12-8-6-10-14-18(3)4/h17-18H,5-16H2,1-4H3/i15D2,16D2
InChIKeyXAYFTZOFOLGWAE-ONNKGWAKSA-N
MW302.54 g/mol
LogP6.18
Rot. Bonds15

About N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide

N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide (PubChem CID 71751126) has the molecular formula C18H38N2O and a molecular weight of 302.54 g/mol. Its IUPAC name is N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide.

Molecular Properties

Compound NameN,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide
PubChem CID71751126
Molecular FormulaC18H38N2O
Molecular Weight302.54 g/mol
Exact Mass302.32
IUPAC NameN,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide
SMILES[2H]C([2H])(CCCCCC(C)C)N(N=O)C([2H])([2H])CCCCCC(C)C
InChIInChI=1S/C18H38N2O/c1-17(2)13-9-5-7-11-15-20(19-21)16-12-8-6-10-14-18(3)4/h17-18H,5-16H2,1-4H3/i15D2,16D2
InChIKeyXAYFTZOFOLGWAE-ONNKGWAKSA-N
XLogP6.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.54
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Frequently Asked Questions

What is the IUPAC name of N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide?
The IUPAC name of N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide (CID 71751126) is N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide.
What is the SMILES notation for N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide?
The canonical SMILES for N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide is [2H]C([2H])(CCCCCC(C)C)N(N=O)C([2H])([2H])CCCCCC(C)C.
What is the InChIKey of N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide?
The InChIKey is XAYFTZOFOLGWAE-ONNKGWAKSA-N. The full InChI is InChI=1S/C18H38N2O/c1-17(2)13-9-5-7-11-15-20(19-21)16-12-8-6-10-14-18(3)4/h17-18H,5-16H2,1-4H3/i15D2,16D2.
What are the key properties of N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide?
N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide has a molecular weight of 302.54 g/mol, XLogP of 6.18, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(1,1-dideuterio-7-methyloctyl)nitrous amide is sourced from PubChem (CID 71751126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).