4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine

C52H88N14O4 — CID 54420033

IUPAC4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine
SMILESCCCCN(c1nc(N=C=O)nc(NCCCCCCNc2nc(N=C=O)nc(N(CCCC)C3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)n2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C52H88N14O4/c1-11-13-31-63(39-33-49(3,4)65(50(5,6)34-39)69-41-25-19-17-20-26-41)47-59-43(57-45(61-47)55-37-67)53-29-23-15-16-24-30-54-44-58-46(56-38-68)62-48(60-44)64(32-14-12-2)40-35-51(7,8)66(52(9,10)36-40)70-42-27-21-18-22-28-42/h39-42H,11-36H2,1-10H3,(H,53,57,59,61)(H,54,58,60,62)
InChIKeyWADIPZGHBPKIKH-UHFFFAOYSA-N
MW973.37 g/mol
LogP10.86
Rot. Bonds25

About 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine

4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine (PubChem CID 54420033) has the molecular formula C52H88N14O4 and a molecular weight of 973.37 g/mol. Its IUPAC name is 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine
PubChem CID54420033
Molecular FormulaC52H88N14O4
Molecular Weight973.37 g/mol
Exact Mass972.71
IUPAC Name4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine
SMILESCCCCN(c1nc(N=C=O)nc(NCCCCCCNc2nc(N=C=O)nc(N(CCCC)C3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)n2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C52H88N14O4/c1-11-13-31-63(39-33-49(3,4)65(50(5,6)34-39)69-41-25-19-17-20-26-41)47-59-43(57-45(61-47)55-37-67)53-29-23-15-16-24-30-54-44-58-46(56-38-68)62-48(60-44)64(32-14-12-2)40-35-51(7,8)66(52(9,10)36-40)70-42-27-21-18-22-28-42/h39-42H,11-36H2,1-10H3,(H,53,57,59,61)(H,54,58,60,62)
InChIKeyWADIPZGHBPKIKH-UHFFFAOYSA-N
XLogP10.86
TPSA191.68 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500973.37
LogP ≤ 510.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine (CID 54420033) is 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine is CCCCN(c1nc(N=C=O)nc(NCCCCCCNc2nc(N=C=O)nc(N(CCCC)C3CC(C)(C)N(OC4CCCCC4)C(C)(C)C3)n2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.
What is the InChIKey of 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine?
The InChIKey is WADIPZGHBPKIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H88N14O4/c1-11-13-31-63(39-33-49(3,4)65(50(5,6)34-39)69-41-25-19-17-20-26-41)47-59-43(57-45(61-47)55-37-67)53-29-23-15-16-24-30-54-44-58-46(56-38-68)62-48(60-44)64(32-14-12-2)40-35-51(7,8)66(52(9,10)36-40)70-42-27-21-18-22-28-42/h39-42H,11-36H2,1-10H3,(H,53,57,59,61)(H,54,58,60,62).
What are the key properties of 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine?
4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine has a molecular weight of 973.37 g/mol, XLogP of 10.86, 25 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-2-N-[6-[[4-[butyl-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)amino]-6-isocyanato-1,3,5-triazin-2-yl]amino]hexyl]-4-N-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)-6-isocyanato-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 54420033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).