1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide

C18H21IN4 — CID 14642091

IUPAC1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide
SMILES[I-].c1ccc(C[N+]2(Cn3nnc4ccccc43)CCCC2)cc1
InChIInChI=1S/C18H21N4.HI/c1-2-8-16(9-3-1)14-22(12-6-7-13-22)15-21-18-11-5-4-10-17(18)19-20-21;/h1-5,8-11H,6-7,12-15H2;1H/q+1;/p-1
InChIKeyVIMGOZFGPOYMMT-UHFFFAOYSA-M
MW420.30 g/mol
LogP0.20
Rot. Bonds4

About 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide

1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide (PubChem CID 14642091) has the molecular formula C18H21IN4 and a molecular weight of 420.30 g/mol. Its IUPAC name is 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide.

Molecular Properties

Compound Name1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide
PubChem CID14642091
Molecular FormulaC18H21IN4
Molecular Weight420.30 g/mol
Exact Mass420.08
IUPAC Name1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide
SMILES[I-].c1ccc(C[N+]2(Cn3nnc4ccccc43)CCCC2)cc1
InChIInChI=1S/C18H21N4.HI/c1-2-8-16(9-3-1)14-22(12-6-7-13-22)15-21-18-11-5-4-10-17(18)19-20-21;/h1-5,8-11H,6-7,12-15H2;1H/q+1;/p-1
InChIKeyVIMGOZFGPOYMMT-UHFFFAOYSA-M
XLogP0.20
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(phenylmethoxymethyl)benzotriazole
CID 3697434
1-[[4-(benzotriazol-1-ylmethyl)piperazine-1,4-diium-1-yl]methyl]benzotriazole
CID 5080622
1-(benzotriazol-1-ylmethyl)-N-benzylcyclobutan-1-amine
CID 175834142
1-(pyrrolidin-1-ylmethyl)benzotriazole;hydrochloride
CID 73012311
1-[6-(benzotriazol-1-yl)hexyl]benzotriazole
CID 3740271
N,N-bis(benzotriazol-1-ylmethyl)-3-phenylpropan-1-amine
CID 3742816
1-[(4-chlorophenyl)methyl]benzotriazole
CID 894883
1-(1-oxidopyrrolidin-1-ium-1-yl)benzotriazole
CID 175214754
1-(phenoxymethyl)benzotriazole
CID 640750
1-(benzotriazol-1-ylmethylsulfinylmethyl)benzotriazole
CID 3765882
2-(benzotriazol-1-yl)acetonitrile
CID 139073743
3-(benzotriazol-1-yl)-1-phenylpropan-1-one
CID 3759222

Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide?
The IUPAC name of 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide (CID 14642091) is 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide.
What is the SMILES notation for 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide?
The canonical SMILES for 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide is [I-].c1ccc(C[N+]2(Cn3nnc4ccccc43)CCCC2)cc1.
What is the InChIKey of 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide?
The InChIKey is VIMGOZFGPOYMMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H21N4.HI/c1-2-8-16(9-3-1)14-22(12-6-7-13-22)15-21-18-11-5-4-10-17(18)19-20-21;/h1-5,8-11H,6-7,12-15H2;1H/q+1;/p-1.
What are the key properties of 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide?
1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide has a molecular weight of 420.30 g/mol, XLogP of 0.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzylpyrrolidin-1-ium-1-yl)methyl]benzotriazole iodide is sourced from PubChem (CID 14642091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).