N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine

C20H22ClN2+ — CID 59040723

IUPACN-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine
SMILESC[N+]1=C(C=C(Cl)NCc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H21ClN2/c1-20(2)16-11-7-8-12-17(16)23(3)18(20)13-19(21)22-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/p+1
InChIKeySNXHGDYIICAAEU-UHFFFAOYSA-O
MW325.86 g/mol
LogP4.56
Rot. Bonds4

About N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine

N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine (PubChem CID 59040723) has the molecular formula C20H22ClN2+ and a molecular weight of 325.86 g/mol. Its IUPAC name is N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine.

Molecular Properties

Compound NameN-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine
PubChem CID59040723
Molecular FormulaC20H22ClN2+
Molecular Weight325.86 g/mol
Exact Mass325.15
IUPAC NameN-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine
SMILESC[N+]1=C(C=C(Cl)NCc2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C20H21ClN2/c1-20(2)16-11-7-8-12-17(16)23(3)18(20)13-19(21)22-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/p+1
InChIKeySNXHGDYIICAAEU-UHFFFAOYSA-O
XLogP4.56
TPSA15.04 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine?
The IUPAC name of N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine (CID 59040723) is N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine.
What is the SMILES notation for N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine?
The canonical SMILES for N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine is C[N+]1=C(C=C(Cl)NCc2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine?
The InChIKey is SNXHGDYIICAAEU-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H21ClN2/c1-20(2)16-11-7-8-12-17(16)23(3)18(20)13-19(21)22-14-15-9-5-4-6-10-15/h4-13H,14H2,1-3H3/p+1.
What are the key properties of N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine?
N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine has a molecular weight of 325.86 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-chloro-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenamine is sourced from PubChem (CID 59040723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).