[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane

C49H58N2Si+2 — CID 174098991

IUPAC[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
SMILESC=C1C[n+]2cc(C(C)C)c(-c3ccc(C)cc3)cc2-c2ccccc2CCC2c3ccccc3-c3cc(C(C)C4CCCC4)c([Si](C)(C)C)c[n+]3C12
InChIInChI=1S/C49H58N2Si/c1-32(2)45-30-50-29-34(4)49-42(26-25-37-17-11-12-18-39(37)46(50)28-44(45)38-23-21-33(3)22-24-38)40-19-13-14-20-41(40)47-27-43(35(5)36-15-9-10-16-36)48(31-51(47)49)52(6,7)8/h11-14,17-24,27-28,30-32,35-36,42,49H,4,9-10,15-16,25-26,29H2,1-3,5-8H3/q+2
InChIKeyUEFJIDLIXWMFFJ-UHFFFAOYSA-N
MW703.10 g/mol
LogP11.37
Rot. Bonds5

About [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane

[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane (PubChem CID 174098991) has the molecular formula C49H58N2Si+2 and a molecular weight of 703.10 g/mol. Its IUPAC name is [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane.

Molecular Properties

Compound Name[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
PubChem CID174098991
Molecular FormulaC49H58N2Si+2
Molecular Weight703.10 g/mol
Exact Mass702.44
IUPAC Name[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane
SMILESC=C1C[n+]2cc(C(C)C)c(-c3ccc(C)cc3)cc2-c2ccccc2CCC2c3ccccc3-c3cc(C(C)C4CCCC4)c([Si](C)(C)C)c[n+]3C12
InChIInChI=1S/C49H58N2Si/c1-32(2)45-30-50-29-34(4)49-42(26-25-37-17-11-12-18-39(37)46(50)28-44(45)38-23-21-33(3)22-24-38)40-19-13-14-20-41(40)47-27-43(35(5)36-15-9-10-16-36)48(31-51(47)49)52(6,7)8/h11-14,17-24,27-28,30-32,35-36,42,49H,4,9-10,15-16,25-26,29H2,1-3,5-8H3/q+2
InChIKeyUEFJIDLIXWMFFJ-UHFFFAOYSA-N
XLogP11.37
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.10
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
The IUPAC name of [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane (CID 174098991) is [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane.
What is the SMILES notation for [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
The canonical SMILES for [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane is C=C1C[n+]2cc(C(C)C)c(-c3ccc(C)cc3)cc2-c2ccccc2CCC2c3ccccc3-c3cc(C(C)C4CCCC4)c([Si](C)(C)C)c[n+]3C12.
What is the InChIKey of [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
The InChIKey is UEFJIDLIXWMFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H58N2Si/c1-32(2)45-30-50-29-34(4)49-42(26-25-37-17-11-12-18-39(37)46(50)28-44(45)38-23-21-33(3)22-24-38)40-19-13-14-20-41(40)47-27-43(35(5)36-15-9-10-16-36)48(31-51(47)49)52(6,7)8/h11-14,17-24,27-28,30-32,35-36,42,49H,4,9-10,15-16,25-26,29H2,1-3,5-8H3/q+2.
What are the key properties of [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane?
[27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane has a molecular weight of 703.10 g/mol, XLogP of 11.37, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [27-(1-cyclopentylethyl)-2-methylidene-7-(4-methylphenyl)-6-propan-2-yl-4,30-diazoniahexacyclo[16.12.0.04,9.010,15.019,24.025,30]triaconta-4(9),5,7,10,12,14,19,21,23,25(30),26,28-dodecaen-28-yl]-trimethylsilane is sourced from PubChem (CID 174098991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).