3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide

C12H22Cl3N3O2 — CID 21142956

IUPAC3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide
SMILESCCN(CC)C(=C(C(Cl)=C(Cl)Cl)[NH+]([O-])O)N(CC)CC
InChIInChI=1S/C12H22Cl3N3O2/c1-5-16(6-2)12(17(7-3)8-4)10(18(19)20)9(13)11(14)15/h18-19H,5-8H2,1-4H3
InChIKeyFNCKKXUDNKJQEE-UHFFFAOYSA-N
MW346.69 g/mol
LogP2.50
Rot. Bonds8

About 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide

3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide (PubChem CID 21142956) has the molecular formula C12H22Cl3N3O2 and a molecular weight of 346.69 g/mol. Its IUPAC name is 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide.

Molecular Properties

Compound Name3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide
PubChem CID21142956
Molecular FormulaC12H22Cl3N3O2
Molecular Weight346.69 g/mol
Exact Mass345.08
IUPAC Name3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide
SMILESCCN(CC)C(=C(C(Cl)=C(Cl)Cl)[NH+]([O-])O)N(CC)CC
InChIInChI=1S/C12H22Cl3N3O2/c1-5-16(6-2)12(17(7-3)8-4)10(18(19)20)9(13)11(14)15/h18-19H,5-8H2,1-4H3
InChIKeyFNCKKXUDNKJQEE-UHFFFAOYSA-N
XLogP2.50
TPSA54.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 379891
CID 379891
CID 21142957
CID 21142957

Frequently Asked Questions

What is the IUPAC name of 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide?
The IUPAC name of 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide (CID 21142956) is 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide.
What is the SMILES notation for 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide?
The canonical SMILES for 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide is CCN(CC)C(=C(C(Cl)=C(Cl)Cl)[NH+]([O-])O)N(CC)CC.
What is the InChIKey of 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide?
The InChIKey is FNCKKXUDNKJQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22Cl3N3O2/c1-5-16(6-2)12(17(7-3)8-4)10(18(19)20)9(13)11(14)15/h18-19H,5-8H2,1-4H3.
What are the key properties of 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide?
3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide has a molecular weight of 346.69 g/mol, XLogP of 2.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4-trichloro-1,1-bis(diethylamino)-N-hydroxybuta-1,3-dien-2-amine oxide is sourced from PubChem (CID 21142956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).