4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide

C29H40N5O2+ — CID 123150322

IUPAC4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)C2=NC(C#N)=C[N+]2(C)C)CC1
InChIInChI=1S/C29H39N5O2/c1-27(2)13-11-19(12-14-27)24-23(33-26(35)25-31-21(17-30)18-34(25,7)8)10-9-22(32-24)20-15-28(3,4)36-29(5,6)16-20/h9-11,18,20H,12-16H2,1-8H3/p+1
InChIKeyATVLPAHRSLOTGL-UHFFFAOYSA-O
MW490.67 g/mol
LogP5.92
Rot. Bonds4

About 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide

4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide (PubChem CID 123150322) has the molecular formula C29H40N5O2+ and a molecular weight of 490.67 g/mol. Its IUPAC name is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide.

Molecular Properties

Compound Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide
PubChem CID123150322
Molecular FormulaC29H40N5O2+
Molecular Weight490.67 g/mol
Exact Mass490.32
IUPAC Name4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide
SMILESCC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)C2=NC(C#N)=C[N+]2(C)C)CC1
InChIInChI=1S/C29H39N5O2/c1-27(2)13-11-19(12-14-27)24-23(33-26(35)25-31-21(17-30)18-34(25,7)8)10-9-22(32-24)20-15-28(3,4)36-29(5,6)16-20/h9-11,18,20H,12-16H2,1-8H3/p+1
InChIKeyATVLPAHRSLOTGL-UHFFFAOYSA-O
XLogP5.92
TPSA87.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide?
The IUPAC name of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide (CID 123150322) is 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide.
What is the SMILES notation for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide?
The canonical SMILES for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide is CC1(C)CC=C(c2nc(C3CC(C)(C)OC(C)(C)C3)ccc2NC(=O)C2=NC(C#N)=C[N+]2(C)C)CC1.
What is the InChIKey of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide?
The InChIKey is ATVLPAHRSLOTGL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H39N5O2/c1-27(2)13-11-19(12-14-27)24-23(33-26(35)25-31-21(17-30)18-34(25,7)8)10-9-22(32-24)20-15-28(3,4)36-29(5,6)16-20/h9-11,18,20H,12-16H2,1-8H3/p+1.
What are the key properties of 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide?
4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)-3-pyridinyl]-1,1-dimethylimidazol-1-ium-2-carboxamide is sourced from PubChem (CID 123150322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).