N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine

C16H24N5O+ — CID 11568535

IUPACN-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
SMILESCCN(CC)C(On1nnc2ccccc21)=[N+]1CCCCC1
InChIInChI=1S/C16H24N5O/c1-3-19(4-2)16(20-12-8-5-9-13-20)22-21-15-11-7-6-10-14(15)17-18-21/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3/q+1
InChIKeyMUKXJISKJKXYDL-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.75
Rot. Bonds3

About N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine

N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine (PubChem CID 11568535) has the molecular formula C16H24N5O+ and a molecular weight of 302.40 g/mol. Its IUPAC name is N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
PubChem CID11568535
Molecular FormulaC16H24N5O+
Molecular Weight302.40 g/mol
Exact Mass302.20
IUPAC NameN-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
SMILESCCN(CC)C(On1nnc2ccccc21)=[N+]1CCCCC1
InChIInChI=1S/C16H24N5O/c1-3-19(4-2)16(20-12-8-5-9-13-20)22-21-15-11-7-6-10-14(15)17-18-21/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3/q+1
InChIKeyMUKXJISKJKXYDL-UHFFFAOYSA-N
XLogP1.75
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The IUPAC name of N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine (CID 11568535) is N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The canonical SMILES for N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine is CCN(CC)C(On1nnc2ccccc21)=[N+]1CCCCC1.
What is the InChIKey of N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The InChIKey is MUKXJISKJKXYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N5O/c1-3-19(4-2)16(20-12-8-5-9-13-20)22-21-15-11-7-6-10-14(15)17-18-21/h6-7,10-11H,3-5,8-9,12-13H2,1-2H3/q+1.
What are the key properties of N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine has a molecular weight of 302.40 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[benzotriazol-1-yloxy(piperidin-1-ium-1-ylidene)methyl]-N-ethylethanamine is sourced from PubChem (CID 11568535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).