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

C29H58N6O6 — CID 54393188

IUPAC[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol
SMILESCCCCOCN(CO)c1nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C29H58N6O6/c1-6-11-16-37-22-33(21-36)27-30-28(34(23-38-17-12-7-2)24-39-18-13-8-3)32-29(31-27)35(25-40-19-14-9-4)26-41-20-15-10-5/h36H,6-26H2,1-5H3
InChIKeyVICWXQVRULWJTC-UHFFFAOYSA-N
MW586.82 g/mol
LogP5.11
Rot. Bonds29

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

[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol (PubChem CID 54393188) has the molecular formula C29H58N6O6 and a molecular weight of 586.82 g/mol. Its IUPAC name is [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol
PubChem CID54393188
Molecular FormulaC29H58N6O6
Molecular Weight586.82 g/mol
Exact Mass586.44
IUPAC Name[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol
SMILESCCCCOCN(CO)c1nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n1
InChIInChI=1S/C29H58N6O6/c1-6-11-16-37-22-33(21-36)27-30-28(34(23-38-17-12-7-2)24-39-18-13-8-3)32-29(31-27)35(25-40-19-14-9-4)26-41-20-15-10-5/h36H,6-26H2,1-5H3
InChIKeyVICWXQVRULWJTC-UHFFFAOYSA-N
XLogP5.11
TPSA114.77 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol?
The IUPAC name of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol (CID 54393188) is [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol.
What is the SMILES notation for [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol?
The canonical SMILES for [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol is CCCCOCN(CO)c1nc(N(COCCCC)COCCCC)nc(N(COCCCC)COCCCC)n1.
What is the InChIKey of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol?
The InChIKey is VICWXQVRULWJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H58N6O6/c1-6-11-16-37-22-33(21-36)27-30-28(34(23-38-17-12-7-2)24-39-18-13-8-3)32-29(31-27)35(25-40-19-14-9-4)26-41-20-15-10-5/h36H,6-26H2,1-5H3.
What are the key properties of [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol?
[[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol has a molecular weight of 586.82 g/mol, XLogP of 5.11, 29 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(butoxymethyl)amino]-1,3,5-triazin-2-yl]-(butoxymethyl)amino]methanol is sourced from PubChem (CID 54393188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).