N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine

C12H21Cl3N3O2- — CID 21142957

IUPACN-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine
SMILESCCN(CC)C(=C(C(Cl)=C(Cl)Cl)N([O-])O)N(CC)CC
InChIInChI=1S/C12H21Cl3N3O2/c1-5-16(6-2)12(17(7-3)8-4)10(18(19)20)9(13)11(14)15/h19H,5-8H2,1-4H3/q-1
InChIKeyRKSZGRJDZMDLII-UHFFFAOYSA-N
MW345.68 g/mol
LogP3.91
Rot. Bonds8

About N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine

N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine (PubChem CID 21142957) has the molecular formula C12H21Cl3N3O2- and a molecular weight of 345.68 g/mol. Its IUPAC name is N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine.

Molecular Properties

Compound NameN-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine
PubChem CID21142957
Molecular FormulaC12H21Cl3N3O2-
Molecular Weight345.68 g/mol
Exact Mass344.07
IUPAC NameN-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine
SMILESCCN(CC)C(=C(C(Cl)=C(Cl)Cl)N([O-])O)N(CC)CC
InChIInChI=1S/C12H21Cl3N3O2/c1-5-16(6-2)12(17(7-3)8-4)10(18(19)20)9(13)11(14)15/h19H,5-8H2,1-4H3/q-1
InChIKeyRKSZGRJDZMDLII-UHFFFAOYSA-N
XLogP3.91
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.68
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine?
The IUPAC name of N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine (CID 21142957) is N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine.
What is the SMILES notation for N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine?
The canonical SMILES for N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine is CCN(CC)C(=C(C(Cl)=C(Cl)Cl)N([O-])O)N(CC)CC.
What is the InChIKey of N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine?
The InChIKey is RKSZGRJDZMDLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21Cl3N3O2/c1-5-16(6-2)12(17(7-3)8-4)10(18(19)20)9(13)11(14)15/h19H,5-8H2,1-4H3/q-1.
What are the key properties of N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine?
N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine has a molecular weight of 345.68 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-oxido-N-[3,4,4-trichloro-1,1-bis(diethylamino)buta-1,3-dien-2-yl]hydroxylamine is sourced from PubChem (CID 21142957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).