1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol

C43H56N2OSi+2 — CID 174074084

IUPAC1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol
SMILESC=CC1C2C(c3ccccc3-c3cc(CC4CCCCC4)c([Si](C)(C)C)c[n+]32)C12CC(CC)=C(C(=C)O)c1cc(C(C)(C)C)cc[n+]12
InChIInChI=1S/C43H55N2OSi/c1-10-30-26-43(45-22-21-32(42(4,5)6)25-37(45)39(30)28(3)46)35(11-2)41-40(43)34-20-16-15-19-33(34)36-24-31(23-29-17-13-12-14-18-29)38(27-44(36)41)47(7,8)9/h11,15-16,19-22,24-25,27,29,35,40-41H,2-3,10,12-14,17-18,23,26H2,1,4-9H3/q+1/p+1
InChIKeyIFQSBIZDKXFORD-UHFFFAOYSA-O
MW645.02 g/mol
LogP9.38
Rot. Bonds6

About 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol

1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol (PubChem CID 174074084) has the molecular formula C43H56N2OSi+2 and a molecular weight of 645.02 g/mol. Its IUPAC name is 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol.

Molecular Properties

Compound Name1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol
PubChem CID174074084
Molecular FormulaC43H56N2OSi+2
Molecular Weight645.02 g/mol
Exact Mass644.42
IUPAC Name1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol
SMILESC=CC1C2C(c3ccccc3-c3cc(CC4CCCCC4)c([Si](C)(C)C)c[n+]32)C12CC(CC)=C(C(=C)O)c1cc(C(C)(C)C)cc[n+]12
InChIInChI=1S/C43H55N2OSi/c1-10-30-26-43(45-22-21-32(42(4,5)6)25-37(45)39(30)28(3)46)35(11-2)41-40(43)34-20-16-15-19-33(34)36-24-31(23-29-17-13-12-14-18-29)38(27-44(36)41)47(7,8)9/h11,15-16,19-22,24-25,27,29,35,40-41H,2-3,10,12-14,17-18,23,26H2,1,4-9H3/q+1/p+1
InChIKeyIFQSBIZDKXFORD-UHFFFAOYSA-O
XLogP9.38
TPSA27.99 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.02
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol?
The IUPAC name of 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol (CID 174074084) is 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol.
What is the SMILES notation for 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol?
The canonical SMILES for 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol is C=CC1C2C(c3ccccc3-c3cc(CC4CCCCC4)c([Si](C)(C)C)c[n+]32)C12CC(CC)=C(C(=C)O)c1cc(C(C)(C)C)cc[n+]12.
What is the InChIKey of 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol?
The InChIKey is IFQSBIZDKXFORD-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H55N2OSi/c1-10-30-26-43(45-22-21-32(42(4,5)6)25-37(45)39(30)28(3)46)35(11-2)41-40(43)34-20-16-15-19-33(34)36-24-31(23-29-17-13-12-14-18-29)38(27-44(36)41)47(7,8)9/h11,15-16,19-22,24-25,27,29,35,40-41H,2-3,10,12-14,17-18,23,26H2,1,4-9H3/q+1/p+1.
What are the key properties of 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol?
1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol has a molecular weight of 645.02 g/mol, XLogP of 9.38, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8'-tert-butyl-14-(cyclohexylmethyl)-3-ethenyl-2'-ethyl-15-trimethylsilylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,4'-3H-quinolizin-5-ium]-1'-yl]ethenol is sourced from PubChem (CID 174074084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).