2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine

C21H36Cl6N6O6 — CID 3057071

IUPAC2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESClCCOCN(COCCCl)c1nc(N(COCCCl)COCCCl)nc(N(COCCCl)COCCCl)n1
InChIInChI=1S/C21H36Cl6N6O6/c22-1-7-34-13-31(14-35-8-2-23)19-28-20(32(15-36-9-3-24)16-37-10-4-25)30-21(29-19)33(17-38-11-5-26)18-39-12-6-27/h1-18H2
InChIKeyHCJPTVFWOOSDQU-UHFFFAOYSA-N
MW681.27 g/mol
LogP3.57
Rot. Bonds27

About 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine

2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 3057071) has the molecular formula C21H36Cl6N6O6 and a molecular weight of 681.27 g/mol. Its IUPAC name is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine
PubChem CID3057071
Molecular FormulaC21H36Cl6N6O6
Molecular Weight681.27 g/mol
Exact Mass678.08
IUPAC Name2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine
SMILESClCCOCN(COCCCl)c1nc(N(COCCCl)COCCCl)nc(N(COCCCl)COCCCl)n1
InChIInChI=1S/C21H36Cl6N6O6/c22-1-7-34-13-31(14-35-8-2-23)19-28-20(32(15-36-9-3-24)16-37-10-4-25)30-21(29-19)33(17-38-11-5-26)18-39-12-6-27/h1-18H2
InChIKeyHCJPTVFWOOSDQU-UHFFFAOYSA-N
XLogP3.57
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.27
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine with MolForge

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Related Compounds

Methanol, ((6-bis(2-chloroethoxymethyl)amino)-s-triazine-2,4-diyl)(N,N'-bis(2-chloroethoxymethyldinitrilo))di-
CID 3057353
6-(2-Chloroethoxy)-N,N,N',N'-tetramethyl-1,3,5-triazine-2,4-diamine
CID 618604
4-(2-Chloroethoxy)-6-methoxy-N,N-dimethyl-1,3,5-triazin-2-amine
CID 598520
4-(2,3-Dichloropropoxy)-6-methoxy-N,N-dimethyl-1,3,5-triazin-2-amine
CID 598552
6-(2-Chloroethoxy)-N-methoxy-N,N',N'-trimethyl-1,3,5-triazine-2,4-diamine
CID 615749
2-Chloroethoxymethyl-[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]cyanamide
CID 3091043
4-(2-Chloroethoxy)-6-ethoxy-N,N-dimethyl-1,3,5-triazin-2-amine
CID 23268774
6-chloro-2-N,2-N,4-N,4-N-tetrakis(propoxymethyl)-1,3,5-triazine-2,4-diamine
CID 139744597
[4,6-Bis(dimethylamino)-1,3,5-triazin-2-yl][(2-chloroethoxy)methyl]cyanamide
CID 1885131
[4-Chloro-6-(dimethylamino)-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)cyanamide
CID 3091044
4-(2-chloroethoxy)-N,N-dimethyl-6-propoxy-1,3,5-triazin-2-amine
CID 23268105

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine (CID 3057071) is 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine is ClCCOCN(COCCCl)c1nc(N(COCCCl)COCCCl)nc(N(COCCCl)COCCCl)n1.
What is the InChIKey of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
The InChIKey is HCJPTVFWOOSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36Cl6N6O6/c22-1-7-34-13-31(14-35-8-2-23)19-28-20(32(15-36-9-3-24)16-37-10-4-25)30-21(29-19)33(17-38-11-5-26)18-39-12-6-27/h1-18H2.
What are the key properties of 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine?
2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 681.27 g/mol, XLogP of 3.57, 27 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-N,4-N,6-N,6-N-hexakis(2-chloroethoxymethyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3057071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).