N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine

C15H27N2O+ — CID 42620530

IUPACN-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine
SMILESC[N+]1([C@H]2CC[C@H]3CCC[C@@H]2C3=NO)CCCCC1
InChIInChI=1S/C15H26N2O/c1-17(10-3-2-4-11-17)14-9-8-12-6-5-7-13(14)15(12)16-18/h12-14H,2-11H2,1H3/p+1/t12-,13+,14+/m1/s1
InChIKeySKLHRNVXMXLAQR-RDBSUJKOSA-O
MW251.39 g/mol
LogP3.03
Rot. Bonds1

About N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine

N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine (PubChem CID 42620530) has the molecular formula C15H27N2O+ and a molecular weight of 251.39 g/mol. Its IUPAC name is N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine.

Molecular Properties

Compound NameN-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine
PubChem CID42620530
Molecular FormulaC15H27N2O+
Molecular Weight251.39 g/mol
Exact Mass251.21
IUPAC NameN-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine
SMILESC[N+]1([C@H]2CC[C@H]3CCC[C@@H]2C3=NO)CCCCC1
InChIInChI=1S/C15H26N2O/c1-17(10-3-2-4-11-17)14-9-8-12-6-5-7-13(14)15(12)16-18/h12-14H,2-11H2,1H3/p+1/t12-,13+,14+/m1/s1
InChIKeySKLHRNVXMXLAQR-RDBSUJKOSA-O
XLogP3.03
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine?
The IUPAC name of N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine (CID 42620530) is N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine.
What is the SMILES notation for N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine?
The canonical SMILES for N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine is C[N+]1([C@H]2CC[C@H]3CCC[C@@H]2C3=NO)CCCCC1.
What is the InChIKey of N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine?
The InChIKey is SKLHRNVXMXLAQR-RDBSUJKOSA-O. The full InChI is InChI=1S/C15H26N2O/c1-17(10-3-2-4-11-17)14-9-8-12-6-5-7-13(14)15(12)16-18/h12-14H,2-11H2,1H3/p+1/t12-,13+,14+/m1/s1.
What are the key properties of N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine?
N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine has a molecular weight of 251.39 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,5R)-2-(1-methylpiperidin-1-ium-1-yl)-9-bicyclo[3.3.1]nonanylidene]hydroxylamine is sourced from PubChem (CID 42620530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).