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

C15H22N5O+ — CID 11546535

IUPACN-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
SMILESCCN(CC)C(On1nnc2ccccc21)=[N+]1CCCC1
InChIInChI=1S/C15H22N5O/c1-3-18(4-2)15(19-11-7-8-12-19)21-20-14-10-6-5-9-13(14)16-17-20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/q+1
InChIKeyHZLXCEFAKNDDLI-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.36
Rot. Bonds3

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

N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine (PubChem CID 11546535) has the molecular formula C15H22N5O+ and a molecular weight of 288.37 g/mol. Its IUPAC name is N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine.

Molecular Properties

Compound NameN-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
PubChem CID11546535
Molecular FormulaC15H22N5O+
Molecular Weight288.37 g/mol
Exact Mass288.18
IUPAC NameN-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine
SMILESCCN(CC)C(On1nnc2ccccc21)=[N+]1CCCC1
InChIInChI=1S/C15H22N5O/c1-3-18(4-2)15(19-11-7-8-12-19)21-20-14-10-6-5-9-13(14)16-17-20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/q+1
InChIKeyHZLXCEFAKNDDLI-UHFFFAOYSA-N
XLogP1.36
TPSA46.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.36
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(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The IUPAC name of N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine (CID 11546535) is N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine.
What is the SMILES notation for N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The canonical SMILES for N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine is CCN(CC)C(On1nnc2ccccc21)=[N+]1CCCC1.
What is the InChIKey of N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
The InChIKey is HZLXCEFAKNDDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N5O/c1-3-18(4-2)15(19-11-7-8-12-19)21-20-14-10-6-5-9-13(14)16-17-20/h5-6,9-10H,3-4,7-8,11-12H2,1-2H3/q+1.
What are the key properties of N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine?
N-[benzotriazol-1-yloxy(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine has a molecular weight of 288.37 g/mol, XLogP of 1.36, 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(pyrrolidin-1-ium-1-ylidene)methyl]-N-ethylethanamine is sourced from PubChem (CID 11546535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).