[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane

C41H44N3OSi+ — CID 174080385

IUPAC[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane
SMILESC=CC1C2C(c3ccccc3-c3cc(CC4CCCC4)c([Si](C)(C)C)c[n+]32)C12Cc1ccc3c(oc4nc(C)ccc43)c1C(C)=N2
InChIInChI=1S/C41H44N3OSi/c1-7-33-38-37(41(33)22-27-17-19-31-32-18-16-24(2)42-40(32)45-39(31)36(27)25(3)43-41)30-15-11-10-14-29(30)34-21-28(20-26-12-8-9-13-26)35(23-44(34)38)46(4,5)6/h7,10-11,14-19,21,23,26,33,37-38H,1,8-9,12-13,20,22H2,2-6H3/q+1
InChIKeyLICXLJPIPNDAFJ-UHFFFAOYSA-N
MW622.91 g/mol
LogP8.78
Rot. Bonds4

About [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane

[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane (PubChem CID 174080385) has the molecular formula C41H44N3OSi+ and a molecular weight of 622.91 g/mol. Its IUPAC name is [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane.

Molecular Properties

Compound Name[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane
PubChem CID174080385
Molecular FormulaC41H44N3OSi+
Molecular Weight622.91 g/mol
Exact Mass622.32
IUPAC Name[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane
SMILESC=CC1C2C(c3ccccc3-c3cc(CC4CCCC4)c([Si](C)(C)C)c[n+]32)C12Cc1ccc3c(oc4nc(C)ccc43)c1C(C)=N2
InChIInChI=1S/C41H44N3OSi/c1-7-33-38-37(41(33)22-27-17-19-31-32-18-16-24(2)42-40(32)45-39(31)36(27)25(3)43-41)30-15-11-10-14-29(30)34-21-28(20-26-12-8-9-13-26)35(23-44(34)38)46(4,5)6/h7,10-11,14-19,21,23,26,33,37-38H,1,8-9,12-13,20,22H2,2-6H3/q+1
InChIKeyLICXLJPIPNDAFJ-UHFFFAOYSA-N
XLogP8.78
TPSA42.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.91
LogP ≤ 58.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane?
The IUPAC name of [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane (CID 174080385) is [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane.
What is the SMILES notation for [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane?
The canonical SMILES for [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane is C=CC1C2C(c3ccccc3-c3cc(CC4CCCC4)c([Si](C)(C)C)c[n+]32)C12Cc1ccc3c(oc4nc(C)ccc43)c1C(C)=N2.
What is the InChIKey of [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane?
The InChIKey is LICXLJPIPNDAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44N3OSi/c1-7-33-38-37(41(33)22-27-17-19-31-32-18-16-24(2)42-40(32)45-39(31)36(27)25(3)43-41)30-15-11-10-14-29(30)34-21-28(20-26-12-8-9-13-26)35(23-44(34)38)46(4,5)6/h7,10-11,14-19,21,23,26,33,37-38H,1,8-9,12-13,20,22H2,2-6H3/q+1.
What are the key properties of [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane?
[14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane has a molecular weight of 622.91 g/mol, XLogP of 8.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [14-(cyclopentylmethyl)-3-ethenyl-3',14'-dimethylspiro[1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(12),6,8,10,13,15-hexaene-4,5'-17-oxa-4,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,8,11(16),12,14-heptaene]-15-yl]-trimethylsilane is sourced from PubChem (CID 174080385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).