2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

C30H47N6O2Si2+ — CID 159995331

IUPAC2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESCNc1cc2nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n(COCC[Si](C)(C)C)c2cc1C#N
InChIInChI=1S/C30H46N6O2Si2/c1-30-16-22(30)14-23-27(17-30)36(20-38-10-12-40(6,7)8)34-28(23)29-33-25-15-24(32-2)21(18-31)13-26(25)35(29)19-37-9-11-39(3,4)5/h13,15,22,32H,9-12,14,16-17,19-20H2,1-8H3/p+1/t22-,30-/m1/s1
InChIKeyRKGMCSGGXSZIIR-YKGWIAGDSA-O
MW579.92 g/mol
LogP5.98
Rot. Bonds12

About 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile

2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (PubChem CID 159995331) has the molecular formula C30H47N6O2Si2+ and a molecular weight of 579.92 g/mol. Its IUPAC name is 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
PubChem CID159995331
Molecular FormulaC30H47N6O2Si2+
Molecular Weight579.92 g/mol
Exact Mass579.33
IUPAC Name2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile
SMILESCNc1cc2nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n(COCC[Si](C)(C)C)c2cc1C#N
InChIInChI=1S/C30H46N6O2Si2/c1-30-16-22(30)14-23-27(17-30)36(20-38-10-12-40(6,7)8)34-28(23)29-33-25-15-24(32-2)21(18-31)13-26(25)35(29)19-37-9-11-39(3,4)5/h13,15,22,32H,9-12,14,16-17,19-20H2,1-8H3/p+1/t22-,30-/m1/s1
InChIKeyRKGMCSGGXSZIIR-YKGWIAGDSA-O
XLogP5.98
TPSA91.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.92
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The IUPAC name of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile (CID 159995331) is 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile.
What is the SMILES notation for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The canonical SMILES for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is CNc1cc2nc(-c3[nH][n+](COCC[Si](C)(C)C)c4c3C[C@@H]3C[C@]3(C)C4)n(COCC[Si](C)(C)C)c2cc1C#N.
What is the InChIKey of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
The InChIKey is RKGMCSGGXSZIIR-YKGWIAGDSA-O. The full InChI is InChI=1S/C30H46N6O2Si2/c1-30-16-22(30)14-23-27(17-30)36(20-38-10-12-40(6,7)8)34-28(23)29-33-25-15-24(32-2)21(18-31)13-26(25)35(29)19-37-9-11-39(3,4)5/h13,15,22,32H,9-12,14,16-17,19-20H2,1-8H3/p+1/t22-,30-/m1/s1.
What are the key properties of 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile?
2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile has a molecular weight of 579.92 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,5aR)-5a-methyl-1-(2-trimethylsilylethoxymethyl)-4,4a,5,6-tetrahydro-2H-cyclopropa[f]indazol-1-ium-3-yl]-6-(methylamino)-3-(2-trimethylsilylethoxymethyl)benzimidazole-5-carbonitrile is sourced from PubChem (CID 159995331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).