(NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine

C15H21N3O3S — CID 5344637

IUPAC(NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine
SMILESCC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\O)N1O
InChIInChI=1S/C15H21N3O3S/c1-14(2)13(11-7-6-10-22-11)17(20)15(18(14)21)9-5-3-4-8-12(15)16-19/h6-7,10,19,21H,3-5,8-9H2,1-2H3/b16-12+
InChIKeyGZMXHZVHUJMUKG-FOWTUZBSSA-N
MW323.42 g/mol
LogP3.02
Rot. Bonds1

About (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine

(NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine (PubChem CID 5344637) has the molecular formula C15H21N3O3S and a molecular weight of 323.42 g/mol. Its IUPAC name is (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine.

Molecular Properties

Compound Name(NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine
PubChem CID5344637
Molecular FormulaC15H21N3O3S
Molecular Weight323.42 g/mol
Exact Mass323.13
IUPAC Name(NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine
SMILESCC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\O)N1O
InChIInChI=1S/C15H21N3O3S/c1-14(2)13(11-7-6-10-22-11)17(20)15(18(14)21)9-5-3-4-8-12(15)16-19/h6-7,10,19,21H,3-5,8-9H2,1-2H3/b16-12+
InChIKeyGZMXHZVHUJMUKG-FOWTUZBSSA-N
XLogP3.02
TPSA82.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine?
The IUPAC name of (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine (CID 5344637) is (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine.
What is the SMILES notation for (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine?
The canonical SMILES for (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine is CC1(C)C(c2cccs2)=[N+]([O-])C2(CCCCC/C2=N\O)N1O.
What is the InChIKey of (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine?
The InChIKey is GZMXHZVHUJMUKG-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H21N3O3S/c1-14(2)13(11-7-6-10-22-11)17(20)15(18(14)21)9-5-3-4-8-12(15)16-19/h6-7,10,19,21H,3-5,8-9H2,1-2H3/b16-12+.
What are the key properties of (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine?
(NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine has a molecular weight of 323.42 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-(1-hydroxy-2,2-dimethyl-4-oxido-3-thiophen-2-yl-1-aza-4-azoniaspiro[4.6]undec-3-en-6-ylidene)hydroxylamine is sourced from PubChem (CID 5344637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).