formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C36H41ClN6O6 — CID 91011487

IUPACformaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESC=O.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl
InChIInChI=1S/C35H39ClN6O5.CH2O/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-2/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;1H2/b38-34+;
InChIKeyXUAHEZYSMYGWIH-XPVOFEIOSA-N
MW689.21 g/mol
LogP6.61
Rot. Bonds11

About formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 91011487) has the molecular formula C36H41ClN6O6 and a molecular weight of 689.21 g/mol. Its IUPAC name is formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Nameformaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID91011487
Molecular FormulaC36H41ClN6O6
Molecular Weight689.21 g/mol
Exact Mass688.28
IUPAC Nameformaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILESC=O.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl
InChIInChI=1S/C35H39ClN6O5.CH2O/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-2/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;1H2/b38-34+;
InChIKeyXUAHEZYSMYGWIH-XPVOFEIOSA-N
XLogP6.61
TPSA129.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.21
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 91011487) is formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is C=O.[C-]#[N+]C1=C(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3ccccc3)nn2/C1=N/c1ccc(N(COCC)CC(=O)OCC)cc1Cl.
What is the InChIKey of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is XUAHEZYSMYGWIH-XPVOFEIOSA-N. The full InChI is InChI=1S/C35H39ClN6O5.CH2O/c1-7-45-20-41(19-28(43)46-8-2)25-14-15-27(26(36)18-25)38-34-30(37-6)29(35(44)47-31-22(4)16-21(3)17-23(31)5)33-39-32(40-42(33)34)24-12-10-9-11-13-24;1-2/h9-15,18,21-23,31H,7-8,16-17,19-20H2,1-5H3;1H2/b38-34+;.
What are the key properties of formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 689.21 g/mol, XLogP of 6.61, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;(2,4,6-trimethylcyclohexyl) 5-[2-chloro-4-[ethoxymethyl-(2-ethoxy-2-oxoethyl)amino]phenyl]imino-6-isocyano-2-phenylpyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 91011487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).