2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate

C18H32N6O5-2 — CID 23622131

IUPAC2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate
SMILESCCN(CC)c1nc(CNCCO)nc(N(CC)CC)n1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C14H28N6O.C4H6O4/c1-5-19(6-2)13-16-12(11-15-9-10-21)17-14(18-13)20(7-3)8-4;5-3(6)1-2-4(7)8/h15,21H,5-11H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/p-2
InChIKeyQKGZPZJUAHROCZ-UHFFFAOYSA-L
MW412.49 g/mol
LogP-2.09
Rot. Bonds13

About 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate

2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate (PubChem CID 23622131) has the molecular formula C18H32N6O5-2 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate.

Molecular Properties

Compound Name2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate
PubChem CID23622131
Molecular FormulaC18H32N6O5-2
Molecular Weight412.49 g/mol
Exact Mass412.24
IUPAC Name2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate
SMILESCCN(CC)c1nc(CNCCO)nc(N(CC)CC)n1.O=C([O-])CCC(=O)[O-]
InChIInChI=1S/C14H28N6O.C4H6O4/c1-5-19(6-2)13-16-12(11-15-9-10-21)17-14(18-13)20(7-3)8-4;5-3(6)1-2-4(7)8/h15,21H,5-11H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/p-2
InChIKeyQKGZPZJUAHROCZ-UHFFFAOYSA-L
XLogP-2.09
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 5-2.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate?
The IUPAC name of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate (CID 23622131) is 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate.
What is the SMILES notation for 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate?
The canonical SMILES for 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate is CCN(CC)c1nc(CNCCO)nc(N(CC)CC)n1.O=C([O-])CCC(=O)[O-].
What is the InChIKey of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate?
The InChIKey is QKGZPZJUAHROCZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H28N6O.C4H6O4/c1-5-19(6-2)13-16-12(11-15-9-10-21)17-14(18-13)20(7-3)8-4;5-3(6)1-2-4(7)8/h15,21H,5-11H2,1-4H3;1-2H2,(H,5,6)(H,7,8)/p-2.
What are the key properties of 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate?
2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate has a molecular weight of 412.49 g/mol, XLogP of -2.09, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(diethylamino)-1,3,5-triazin-2-yl]methylamino]ethanol;butanedioate is sourced from PubChem (CID 23622131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).