(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol

C48H56N3SSi+ — CID 174073768

IUPAC(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol
SMILESC=C(/C=C(\C)S)CC1=C(CN(C)c2ccccc2Nc2c(C(C)C)cccc2C(C)C)C2C1c1ccc3ccccc3c1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C48H55N3SSi/c1-30(2)36-18-15-19-37(31(3)4)47(36)49-42-20-13-14-21-43(42)50(7)29-41-40(27-32(5)26-33(6)52)46-39-24-22-34-16-11-12-17-38(34)45(39)44-25-23-35(53(8,9)10)28-51(44)48(41)46/h11-26,28,30-31,46,48-49H,5,27,29H2,1-4,6-10H3/p+1/b33-26+
InChIKeyWJMLNAHETLPRFP-MHTZHOPKSA-O
MW735.15 g/mol
LogP12.19
Rot. Bonds11

About (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol

(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol (PubChem CID 174073768) has the molecular formula C48H56N3SSi+ and a molecular weight of 735.15 g/mol. Its IUPAC name is (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol.

Molecular Properties

Compound Name(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol
PubChem CID174073768
Molecular FormulaC48H56N3SSi+
Molecular Weight735.15 g/mol
Exact Mass734.40
IUPAC Name(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol
SMILESC=C(/C=C(\C)S)CC1=C(CN(C)c2ccccc2Nc2c(C(C)C)cccc2C(C)C)C2C1c1ccc3ccccc3c1-c1ccc([Si](C)(C)C)c[n+]12
InChIInChI=1S/C48H55N3SSi/c1-30(2)36-18-15-19-37(31(3)4)47(36)49-42-20-13-14-21-43(42)50(7)29-41-40(27-32(5)26-33(6)52)46-39-24-22-34-16-11-12-17-38(34)45(39)44-25-23-35(53(8,9)10)28-51(44)48(41)46/h11-26,28,30-31,46,48-49H,5,27,29H2,1-4,6-10H3/p+1/b33-26+
InChIKeyWJMLNAHETLPRFP-MHTZHOPKSA-O
XLogP12.19
TPSA19.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.15
LogP ≤ 512.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol?
The IUPAC name of (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol (CID 174073768) is (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol.
What is the SMILES notation for (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol?
The canonical SMILES for (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol is C=C(/C=C(\C)S)CC1=C(CN(C)c2ccccc2Nc2c(C(C)C)cccc2C(C)C)C2C1c1ccc3ccccc3c1-c1ccc([Si](C)(C)C)c[n+]12.
What is the InChIKey of (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol?
The InChIKey is WJMLNAHETLPRFP-MHTZHOPKSA-O. The full InChI is InChI=1S/C48H55N3SSi/c1-30(2)36-18-15-19-37(31(3)4)47(36)49-42-20-13-14-21-43(42)50(7)29-41-40(27-32(5)26-33(6)52)46-39-24-22-34-16-11-12-17-38(34)45(39)44-25-23-35(53(8,9)10)28-51(44)48(41)46/h11-26,28,30-31,46,48-49H,5,27,29H2,1-4,6-10H3/p+1/b33-26+.
What are the key properties of (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol?
(2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol has a molecular weight of 735.15 g/mol, XLogP of 12.19, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-4-[[4-[[2-[2,6-di(propan-2-yl)anilino]-N-methylanilino]methyl]-8-trimethylsilyl-6-azoniapentacyclo[10.8.0.02,5.06,11.013,18]icosa-1(12),3,6(11),7,9,13,15,17,19-nonaen-3-yl]methyl]penta-2,4-diene-2-thiol is sourced from PubChem (CID 174073768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).