[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol

C17H30Cl4N6O6 — CID 3057353

IUPAC[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol
SMILESOCN(COCCCl)c1nc(N(CO)COCCCl)nc(N(COCCCl)COCCCl)n1
InChIInChI=1S/C17H30Cl4N6O6/c18-1-5-30-11-25(9-28)15-22-16(26(10-29)12-31-6-2-19)24-17(23-15)27(13-32-7-3-20)14-33-8-4-21/h28-29H,1-14H2
InChIKeyGQHMOSMERBLMRT-UHFFFAOYSA-N
MW556.28 g/mol
LogP1.04
Rot. Bonds21

About [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol

[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol (PubChem CID 3057353) has the molecular formula C17H30Cl4N6O6 and a molecular weight of 556.28 g/mol. Its IUPAC name is [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol
PubChem CID3057353
Molecular FormulaC17H30Cl4N6O6
Molecular Weight556.28 g/mol
Exact Mass554.10
IUPAC Name[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol
SMILESOCN(COCCCl)c1nc(N(CO)COCCCl)nc(N(COCCCl)COCCCl)n1
InChIInChI=1S/C17H30Cl4N6O6/c18-1-5-30-11-25(9-28)15-22-16(26(10-29)12-31-6-2-19)24-17(23-15)27(13-32-7-3-20)14-33-8-4-21/h28-29H,1-14H2
InChIKeyGQHMOSMERBLMRT-UHFFFAOYSA-N
XLogP1.04
TPSA125.77 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.28
LogP ≤ 51.04
H-Bond Donors ≤ 52
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'}

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Related Compounds

s-Triazine-1,3,5-triamine, hexakis(2-choroethoxymethyl)-
CID 3057071
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 [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol?
The IUPAC name of [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol (CID 3057353) is [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol.
What is the SMILES notation for [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol?
The canonical SMILES for [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol is OCN(COCCCl)c1nc(N(CO)COCCCl)nc(N(COCCCl)COCCCl)n1.
What is the InChIKey of [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol?
The InChIKey is GQHMOSMERBLMRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30Cl4N6O6/c18-1-5-30-11-25(9-28)15-22-16(26(10-29)12-31-6-2-19)24-17(23-15)27(13-32-7-3-20)14-33-8-4-21/h28-29H,1-14H2.
What are the key properties of [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol?
[[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol has a molecular weight of 556.28 g/mol, XLogP of 1.04, 21 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-[bis(2-chloroethoxymethyl)amino]-6-[2-chloroethoxymethyl(hydroxymethyl)amino]-1,3,5-triazin-2-yl]-(2-chloroethoxymethyl)amino]methanol is sourced from PubChem (CID 3057353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).