(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C41H58N6O6S — CID 23393041

IUPAC(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C41H58N6O6S/c1-8-11-12-13-14-15-16-17-18-19-25-54(50,51)45-33-22-20-21-32(28-33)37-43-38-34(40(48)52-36-30(5)26-29(4)27-31(36)6)35(42-7)39(47(38)44-37)53-41(49)46(23-9-2)24-10-3/h9-10,20-22,28-31,36,45H,2-3,8,11-19,23-27H2,1,4-6H3,(H,43,44)
InChIKeyPLDDEWBXLFVGQF-UHFFFAOYSA-N
MW763.02 g/mol
LogP9.94
Rot. Bonds21

About (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 23393041) has the molecular formula C41H58N6O6S and a molecular weight of 763.02 g/mol. Its IUPAC name is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

Compound Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
PubChem CID23393041
Molecular FormulaC41H58N6O6S
Molecular Weight763.02 g/mol
Exact Mass762.41
IUPAC Name(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
SMILES[C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C
InChIInChI=1S/C41H58N6O6S/c1-8-11-12-13-14-15-16-17-18-19-25-54(50,51)45-33-22-20-21-32(28-33)37-43-38-34(40(48)52-36-30(5)26-29(4)27-31(36)6)35(42-7)39(47(38)44-37)53-41(49)46(23-9-2)24-10-3/h9-10,20-22,28-31,36,45H,2-3,8,11-19,23-27H2,1,4-6H3,(H,43,44)
InChIKeyPLDDEWBXLFVGQF-UHFFFAOYSA-N
XLogP9.94
TPSA139.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.02
LogP ≤ 59.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 20600196
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CID 20603022
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CID 20603024
CID 20603024
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CID 20603030
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CID 20603031
CID 20603031

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The IUPAC name of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 23393041) is (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.
What is the SMILES notation for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The canonical SMILES for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1c(C(=O)OC2C(C)CC(C)CC2C)c2nc(-c3cccc(NS(=O)(=O)CCCCCCCCCCCC)c3)[nH]n2c1OC(=O)N(CC=C)CC=C.
What is the InChIKey of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
The InChIKey is PLDDEWBXLFVGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58N6O6S/c1-8-11-12-13-14-15-16-17-18-19-25-54(50,51)45-33-22-20-21-32(28-33)37-43-38-34(40(48)52-36-30(5)26-29(4)27-31(36)6)35(42-7)39(47(38)44-37)53-41(49)46(23-9-2)24-10-3/h9-10,20-22,28-31,36,45H,2-3,8,11-19,23-27H2,1,4-6H3,(H,43,44).
What are the key properties of (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?
(2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 763.02 g/mol, XLogP of 9.94, 21 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,6-trimethylcyclohexyl) 5-[bis(prop-2-enyl)carbamoyloxy]-2-[3-(dodecylsulfonylamino)phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 23393041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).