4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl

C40H78N10O — CID 131730705

IUPAC4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl
SMILESCCCCN(c1ncnc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1.N=O
InChIInChI=1S/C40H77N9.HNO/c1-14-15-21-48(31-25-37(6,7)46-38(8,9)26-31)33-42-29-43-34(44-33)49(32-27-39(10,11)47-40(12,13)28-32)22-19-17-16-18-20-41-30-23-35(2,3)45-36(4,5)24-30;1-2/h29-32,41,45-47H,14-28H2,1-13H3;1H
InChIKeyWYXBGYXXLCHKQY-UHFFFAOYSA-N
MW715.13 g/mol
LogP7.69
Rot. Bonds15

About 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl

4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl (PubChem CID 131730705) has the molecular formula C40H78N10O and a molecular weight of 715.13 g/mol. Its IUPAC name is 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl.

Molecular Properties

Compound Name4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl
PubChem CID131730705
Molecular FormulaC40H78N10O
Molecular Weight715.13 g/mol
Exact Mass714.64
IUPAC Name4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl
SMILESCCCCN(c1ncnc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1.N=O
InChIInChI=1S/C40H77N9.HNO/c1-14-15-21-48(31-25-37(6,7)46-38(8,9)26-31)33-42-29-43-34(44-33)49(32-27-39(10,11)47-40(12,13)28-32)22-19-17-16-18-20-41-30-23-35(2,3)45-36(4,5)24-30;1-2/h29-32,41,45-47H,14-28H2,1-13H3;1H
InChIKeyWYXBGYXXLCHKQY-UHFFFAOYSA-N
XLogP7.69
TPSA134.19 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.13
LogP ≤ 57.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl?
The IUPAC name of 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl (CID 131730705) is 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl.
What is the SMILES notation for 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl?
The canonical SMILES for 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl is CCCCN(c1ncnc(N(CCCCCCNC2CC(C)(C)NC(C)(C)C2)C2CC(C)(C)NC(C)(C)C2)n1)C1CC(C)(C)NC(C)(C)C1.N=O.
What is the InChIKey of 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl?
The InChIKey is WYXBGYXXLCHKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H77N9.HNO/c1-14-15-21-48(31-25-37(6,7)46-38(8,9)26-31)33-42-29-43-34(44-33)49(32-27-39(10,11)47-40(12,13)28-32)22-19-17-16-18-20-41-30-23-35(2,3)45-36(4,5)24-30;1-2/h29-32,41,45-47H,14-28H2,1-13H3;1H.
What are the key properties of 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl?
4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl has a molecular weight of 715.13 g/mol, XLogP of 7.69, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N,4-N-bis(2,2,6,6-tetramethylpiperidin-4-yl)-2-N-[6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]hexyl]-1,3,5-triazine-2,4-diamine;nitroxyl is sourced from PubChem (CID 131730705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).