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

C12H30N6O6 — CID 23358565

IUPAC[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol
SMILESCN1C(N(CO)CO)N(C)C(N(CO)CO)N(C)C1N(CO)CO
InChIInChI=1S/C12H30N6O6/c1-13-10(16(4-19)5-20)14(2)12(18(8-23)9-24)15(3)11(13)17(6-21)7-22/h10-12,19-24H,4-9H2,1-3H3
InChIKeyYWDMRSZIDCFVNX-UHFFFAOYSA-N
MW354.41 g/mol
LogP-4.75
Rot. Bonds9

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

[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol (PubChem CID 23358565) has the molecular formula C12H30N6O6 and a molecular weight of 354.41 g/mol. Its IUPAC name is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol.

Molecular Properties

Compound Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol
PubChem CID23358565
Molecular FormulaC12H30N6O6
Molecular Weight354.41 g/mol
Exact Mass354.22
IUPAC Name[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol
SMILESCN1C(N(CO)CO)N(C)C(N(CO)CO)N(C)C1N(CO)CO
InChIInChI=1S/C12H30N6O6/c1-13-10(16(4-19)5-20)14(2)12(18(8-23)9-24)15(3)11(13)17(6-21)7-22/h10-12,19-24H,4-9H2,1-3H3
InChIKeyYWDMRSZIDCFVNX-UHFFFAOYSA-N
XLogP-4.75
TPSA140.82 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500354.41
LogP ≤ 5-4.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol?
The IUPAC name of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol (CID 23358565) is [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol.
What is the SMILES notation for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol?
The canonical SMILES for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol is CN1C(N(CO)CO)N(C)C(N(CO)CO)N(C)C1N(CO)CO.
What is the InChIKey of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol?
The InChIKey is YWDMRSZIDCFVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N6O6/c1-13-10(16(4-19)5-20)14(2)12(18(8-23)9-24)15(3)11(13)17(6-21)7-22/h10-12,19-24H,4-9H2,1-3H3.
What are the key properties of [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol?
[[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol has a molecular weight of 354.41 g/mol, XLogP of -4.75, 9 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[4,6-bis[bis(hydroxymethyl)amino]-1,3,5-trimethyl-1,3,5-triazinan-2-yl]-(hydroxymethyl)amino]methanol is sourced from PubChem (CID 23358565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).