2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine

C72H138N14O3 — CID 20609196

IUPAC2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCCN(CCCC)c1nc(CCN(CCCCCCN(c2nc(CC)nc(N(CCCC)C3CC(C)(C)N(OCCC)C(C)(C)C3)n2)C2CC(C)(C)N(OCCC)C(C)(C)C2)C2CC(C)(C)N(OCCC)C(C)(C)C2)nc(N(CCCC)CCCC)n1
InChIInChI=1S/C72H138N14O3/c1-22-31-41-80(42-32-23-2)63-75-62(76-64(77-63)81(43-33-24-3)44-34-25-4)40-48-79(58-52-67(10,11)84(87-49-27-6)68(12,13)53-58)45-38-36-37-39-47-83(60-56-71(18,19)86(89-51-29-8)72(20,21)57-60)66-74-61(30-9)73-65(78-66)82(46-35-26-5)59-54-69(14,15)85(88-50-28-7)70(16,17)55-59/h58-60H,22-57H2,1-21H3
InChIKeyQQURSEKUDSLSEC-UHFFFAOYSA-N
MW1247.99 g/mol
LogP16.04
Rot. Bonds42

About 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine

2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine (PubChem CID 20609196) has the molecular formula C72H138N14O3 and a molecular weight of 1247.99 g/mol. Its IUPAC name is 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine
PubChem CID20609196
Molecular FormulaC72H138N14O3
Molecular Weight1247.99 g/mol
Exact Mass1247.11
IUPAC Name2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine
SMILESCCCCN(CCCC)c1nc(CCN(CCCCCCN(c2nc(CC)nc(N(CCCC)C3CC(C)(C)N(OCCC)C(C)(C)C3)n2)C2CC(C)(C)N(OCCC)C(C)(C)C2)C2CC(C)(C)N(OCCC)C(C)(C)C2)nc(N(CCCC)CCCC)n1
InChIInChI=1S/C72H138N14O3/c1-22-31-41-80(42-32-23-2)63-75-62(76-64(77-63)81(43-33-24-3)44-34-25-4)40-48-79(58-52-67(10,11)84(87-49-27-6)68(12,13)53-58)45-38-36-37-39-47-83(60-56-71(18,19)86(89-51-29-8)72(20,21)57-60)66-74-61(30-9)73-65(78-66)82(46-35-26-5)59-54-69(14,15)85(88-50-28-7)70(16,17)55-59/h58-60H,22-57H2,1-21H3
InChIKeyQQURSEKUDSLSEC-UHFFFAOYSA-N
XLogP16.04
TPSA130.95 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds42
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001247.99
LogP ≤ 516.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine (CID 20609196) is 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine is CCCCN(CCCC)c1nc(CCN(CCCCCCN(c2nc(CC)nc(N(CCCC)C3CC(C)(C)N(OCCC)C(C)(C)C3)n2)C2CC(C)(C)N(OCCC)C(C)(C)C2)C2CC(C)(C)N(OCCC)C(C)(C)C2)nc(N(CCCC)CCCC)n1.
What is the InChIKey of 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
The InChIKey is QQURSEKUDSLSEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H138N14O3/c1-22-31-41-80(42-32-23-2)63-75-62(76-64(77-63)81(43-33-24-3)44-34-25-4)40-48-79(58-52-67(10,11)84(87-49-27-6)68(12,13)53-58)45-38-36-37-39-47-83(60-56-71(18,19)86(89-51-29-8)72(20,21)57-60)66-74-61(30-9)73-65(78-66)82(46-35-26-5)59-54-69(14,15)85(88-50-28-7)70(16,17)55-59/h58-60H,22-57H2,1-21H3.
What are the key properties of 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine?
2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine has a molecular weight of 1247.99 g/mol, XLogP of 16.04, 42 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[6-[2-[4,6-bis(dibutylamino)-1,3,5-triazin-2-yl]ethyl-(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)amino]hexyl]-4-N-butyl-6-ethyl-2-N,4-N-bis(2,2,6,6-tetramethyl-1-propoxypiperidin-4-yl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 20609196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).