(NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine

C10H19N2O+ — CID 11921259

IUPAC(NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine
SMILESC[NH+]1CC/C(=N/O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H18N2O/c1-12-7-6-9(11-13)8-4-2-3-5-10(8)12/h8,10,13H,2-7H2,1H3/p+1/b11-9-/t8-,10-/m0/s1
InChIKeyVLFXIXTWZUYHAF-LRKRMGCHSA-O
MW183.27 g/mol
LogP0.29
Rot. Bonds

About (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine

(NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine (PubChem CID 11921259) has the molecular formula C10H19N2O+ and a molecular weight of 183.27 g/mol. Its IUPAC name is (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine
PubChem CID11921259
Molecular FormulaC10H19N2O+
Molecular Weight183.27 g/mol
Exact Mass183.15
IUPAC Name(NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine
SMILESC[NH+]1CC/C(=N/O)[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H18N2O/c1-12-7-6-9(11-13)8-4-2-3-5-10(8)12/h8,10,13H,2-7H2,1H3/p+1/b11-9-/t8-,10-/m0/s1
InChIKeyVLFXIXTWZUYHAF-LRKRMGCHSA-O
XLogP0.29
TPSA37.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.27
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine (CID 11921259) is (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine is C[NH+]1CC/C(=N/O)[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine?
The InChIKey is VLFXIXTWZUYHAF-LRKRMGCHSA-O. The full InChI is InChI=1S/C10H18N2O/c1-12-7-6-9(11-13)8-4-2-3-5-10(8)12/h8,10,13H,2-7H2,1H3/p+1/b11-9-/t8-,10-/m0/s1.
What are the key properties of (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine?
(NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine has a molecular weight of 183.27 g/mol, XLogP of 0.29, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4aR,8aS)-1-methyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-1-ium-4-ylidene]hydroxylamine is sourced from PubChem (CID 11921259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).