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

C42H74N8O3 — CID 19090183

IUPAC2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine
SMILESCCCC(Nc1nc(N=C=O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C42H74N8O3/c1-11-19-34(30-25-39(3,4)49(40(5,6)26-30)52-32-21-15-13-16-22-32)44-37-46-36(43-29-51)47-38(48-37)45-35(20-12-2)31-27-41(7,8)50(42(9,10)28-31)53-33-23-17-14-18-24-33/h30-35H,11-28H2,1-10H3,(H2,44,45,46,47,48)
InChIKeyVDCSPIWLIUBJLX-UHFFFAOYSA-N
MW739.11 g/mol
LogP10.07
Rot. Bonds15

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

2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine (PubChem CID 19090183) has the molecular formula C42H74N8O3 and a molecular weight of 739.11 g/mol. Its IUPAC name is 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine
PubChem CID19090183
Molecular FormulaC42H74N8O3
Molecular Weight739.11 g/mol
Exact Mass738.59
IUPAC Name2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine
SMILESCCCC(Nc1nc(N=C=O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1
InChIInChI=1S/C42H74N8O3/c1-11-19-34(30-25-39(3,4)49(40(5,6)26-30)52-32-21-15-13-16-22-32)44-37-46-36(43-29-51)47-38(48-37)45-35(20-12-2)31-27-41(7,8)50(42(9,10)28-31)53-33-23-17-14-18-24-33/h30-35H,11-28H2,1-10H3,(H2,44,45,46,47,48)
InChIKeyVDCSPIWLIUBJLX-UHFFFAOYSA-N
XLogP10.07
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500739.11
LogP ≤ 510.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine (CID 19090183) is 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine is CCCC(Nc1nc(N=C=O)nc(NC(CCC)C2CC(C)(C)N(OC3CCCCC3)C(C)(C)C2)n1)C1CC(C)(C)N(OC2CCCCC2)C(C)(C)C1.
What is the InChIKey of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine?
The InChIKey is VDCSPIWLIUBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H74N8O3/c1-11-19-34(30-25-39(3,4)49(40(5,6)26-30)52-32-21-15-13-16-22-32)44-37-46-36(43-29-51)47-38(48-37)45-35(20-12-2)31-27-41(7,8)50(42(9,10)28-31)53-33-23-17-14-18-24-33/h30-35H,11-28H2,1-10H3,(H2,44,45,46,47,48).
What are the key properties of 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine?
2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine has a molecular weight of 739.11 g/mol, XLogP of 10.07, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-bis[1-(1-cyclohexyloxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-6-isocyanato-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19090183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).