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

C32H58N8O3 — CID 19090199

IUPAC6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCC(Nc1nc(N=C=O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C32H58N8O3/c1-13-15-24(22-17-29(3,4)39(42-11)30(5,6)18-22)34-27-36-26(33-21-41)37-28(38-27)35-25(16-14-2)23-19-31(7,8)40(43-12)32(9,10)20-23/h22-25H,13-20H2,1-12H3,(H2,34,35,36,37,38)
InChIKeyLGAPVCINTZSXKN-UHFFFAOYSA-N
MW602.87 g/mol
LogP6.66
Rot. Bonds13

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

6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (PubChem CID 19090199) has the molecular formula C32H58N8O3 and a molecular weight of 602.87 g/mol. Its IUPAC name is 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
PubChem CID19090199
Molecular FormulaC32H58N8O3
Molecular Weight602.87 g/mol
Exact Mass602.46
IUPAC Name6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine
SMILESCCCC(Nc1nc(N=C=O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1
InChIInChI=1S/C32H58N8O3/c1-13-15-24(22-17-29(3,4)39(42-11)30(5,6)18-22)34-27-36-26(33-21-41)37-28(38-27)35-25(16-14-2)23-19-31(7,8)40(43-12)32(9,10)20-23/h22-25H,13-20H2,1-12H3,(H2,34,35,36,37,38)
InChIKeyLGAPVCINTZSXKN-UHFFFAOYSA-N
XLogP6.66
TPSA117.10 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500602.87
LogP ≤ 56.66
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 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine (CID 19090199) is 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is CCCC(Nc1nc(N=C=O)nc(NC(CCC)C2CC(C)(C)N(OC)C(C)(C)C2)n1)C1CC(C)(C)N(OC)C(C)(C)C1.
What is the InChIKey of 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is LGAPVCINTZSXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58N8O3/c1-13-15-24(22-17-29(3,4)39(42-11)30(5,6)18-22)34-27-36-26(33-21-41)37-28(38-27)35-25(16-14-2)23-19-31(7,8)40(43-12)32(9,10)20-23/h22-25H,13-20H2,1-12H3,(H2,34,35,36,37,38).
What are the key properties of 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine?
6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 602.87 g/mol, XLogP of 6.66, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-isocyanato-2-N,4-N-bis[1-(1-methoxy-2,2,6,6-tetramethylpiperidin-4-yl)butyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 19090199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).