6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine

C17H20ClN7+2 — CID 22889564

IUPAC6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(NCC[n+]2ccccc2)nc(NCC[n+]2ccccc2)n1
InChIInChI=1S/C17H20ClN7/c18-15-21-16(19-7-13-24-9-3-1-4-10-24)23-17(22-15)20-8-14-25-11-5-2-6-12-25/h1-6,9-12H,7-8,13-14H2,(H2,19,20,21,22,23)/q+2
InChIKeyHUBSUZXDQDNDHH-UHFFFAOYSA-N
MW357.85 g/mol
LogP1.32
Rot. Bonds8

About 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine

6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine (PubChem CID 22889564) has the molecular formula C17H20ClN7+2 and a molecular weight of 357.85 g/mol. Its IUPAC name is 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine
PubChem CID22889564
Molecular FormulaC17H20ClN7+2
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Name6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine
SMILESClc1nc(NCC[n+]2ccccc2)nc(NCC[n+]2ccccc2)n1
InChIInChI=1S/C17H20ClN7/c18-15-21-16(19-7-13-24-9-3-1-4-10-24)23-17(22-15)20-8-14-25-11-5-2-6-12-25/h1-6,9-12H,7-8,13-14H2,(H2,19,20,21,22,23)/q+2
InChIKeyHUBSUZXDQDNDHH-UHFFFAOYSA-N
XLogP1.32
TPSA70.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine 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 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine (CID 22889564) is 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine is Clc1nc(NCC[n+]2ccccc2)nc(NCC[n+]2ccccc2)n1.
What is the InChIKey of 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine?
The InChIKey is HUBSUZXDQDNDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7/c18-15-21-16(19-7-13-24-9-3-1-4-10-24)23-17(22-15)20-8-14-25-11-5-2-6-12-25/h1-6,9-12H,7-8,13-14H2,(H2,19,20,21,22,23)/q+2.
What are the key properties of 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine?
6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 357.85 g/mol, XLogP of 1.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N,4-N-bis(2-pyridin-1-ium-1-ylethyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 22889564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).