5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

C52H64N8O13S2Si2 — CID 162122946

IUPAC5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCCN(c1ccccc1)c1nc(CCCC[Si]23OC4CCCCCCC5O[Si](O)(CCCN)OC5CC(O2)C4O3)nc(Nc2cc(C)cc3cc(S(=O)(=O)O)c(/N=N\c4ccc5c(S(=O)(=O)O)cccc5c4C)c(O)c23)n1
InChIInChI=1S/C52H64N8O13S2Si2/c1-4-60(35-16-8-7-9-17-35)52-56-46(22-12-13-27-77-71-41-20-11-6-5-10-19-40-42(31-43(72-77)50(41)73-77)70-76(68,69-40)26-15-25-53)55-51(57-52)54-39-29-32(2)28-34-30-45(75(65,66)67)48(49(61)47(34)39)59-58-38-24-23-37-36(33(38)3)18-14-21-44(37)74(62,63)64/h7-9,14,16-18,21,23-24,28-30,40-43,50,61,68H,4-6,10-13,15,19-20,22,25-27,31,53H2,1-3H3,(H,62,63,64)(H,65,66,67)(H,54,55,56,57)/b59-58-
InChIKeyJBIGLQXBLDBKSA-IGRUOMTDSA-N
MW1129.43 g/mol
LogP9.56
Rot. Bonds17

About 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid

5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid (PubChem CID 162122946) has the molecular formula C52H64N8O13S2Si2 and a molecular weight of 1129.43 g/mol. Its IUPAC name is 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid.

Molecular Properties

Compound Name5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
PubChem CID162122946
Molecular FormulaC52H64N8O13S2Si2
Molecular Weight1129.43 g/mol
Exact Mass1128.36
IUPAC Name5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
SMILESCCN(c1ccccc1)c1nc(CCCC[Si]23OC4CCCCCCC5O[Si](O)(CCCN)OC5CC(O2)C4O3)nc(Nc2cc(C)cc3cc(S(=O)(=O)O)c(/N=N\c4ccc5c(S(=O)(=O)O)cccc5c4C)c(O)c23)n1
InChIInChI=1S/C52H64N8O13S2Si2/c1-4-60(35-16-8-7-9-17-35)52-56-46(22-12-13-27-77-71-41-20-11-6-5-10-19-40-42(31-43(72-77)50(41)73-77)70-76(68,69-40)26-15-25-53)55-51(57-52)54-39-29-32(2)28-34-30-45(75(65,66)67)48(49(61)47(34)39)59-58-38-24-23-37-36(33(38)3)18-14-21-44(37)74(62,63)64/h7-9,14,16-18,21,23-24,28-30,40-43,50,61,68H,4-6,10-13,15,19-20,22,25-27,31,53H2,1-3H3,(H,62,63,64)(H,65,66,67)(H,54,55,56,57)/b59-58-
InChIKeyJBIGLQXBLDBKSA-IGRUOMTDSA-N
XLogP9.56
TPSA300.03 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001129.43
LogP ≤ 59.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid with MolForge

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Related Compounds

CID 170845523
CID 170845523
5-[[4,6-bis(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-3-[[5-(2,3-dibromopropanoylamino)-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 165363926
5-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-3-[(4-fluoro-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 136504341
trisodium;5-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate
CID 171391243
5-[[4-(4-chloro-N-ethylanilino)-6-[3-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
CID 177493355
trisodium;4-[[4-chloro-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-6-[(4-methyl-2-sulfonatophenyl)diazenyl]-5-oxido-7-sulfonaphthalene-2-sulfonate
CID 102090542
5-amino-3-[[3-[[4-chloro-6-(N-ethyl-3-methylanilino)-1,3,5-triazin-2-yl]amino]-4-sulfophenyl]diazenyl]-4-hydroxy-6-[[4-(3-sulfooxypropyl)phenyl]diazenyl]naphthalene-2-sulfonic acid
CID 136636295
3-[2-(1,5-disulfonaphthalen-2-yl)hydrazinyl]-5-[[4-(N-ethylanilino)-6-(3-triethoxysilylpropylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxynaphthalene-2,7-disulfonic acid
CID 90733125
5-[[4-(ethylamino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
CID 135787835
5-[[4-[3-[[3-aminopropyl-[[3-aminopropyl(dimethoxy)silyl]oxy-[3-[[4-(N-ethylanilino)-6-[[8-hydroxy-3,6-disulfo-7-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]-methoxysilyl]oxy-methoxysilyl]oxy-dimethoxysilyl]propylamino]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid;5-[[4-[3-[[[[dimethoxy-[3-(3-oxopentadecylamino)propyl]silyl]oxy-[3-[[4-(N-ethylanilino)-6-[[8-hydroxy-3,6-disulfo-7-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]propyl]-methoxysilyl]oxy-[3-[(3-dodecoxy-3-oxopropyl)amino]propyl]-methoxysilyl]oxy-dimethoxysilyl]propylamino]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid;dodecyl prop-2-enoate
CID 159620640
2-[[4-[3-[[7-[(1,5-disulfonaphthalen-2-yl)diazenyl]-8-hydroxy-3,6-disulfonaphthalen-1-yl]carbamoyl]anilino]-6-[methyl(2-sulfoethyl)amino]-1,3,5-triazin-2-yl]amino]benzoic acid
CID 136592308
4-[[4-hydroxy-6-[[8-hydroxy-3,6-dimethyl-7-[(1-methylnaphthalen-2-yl)diazenyl]naphthalen-1-yl]amino]-1,3,5-triazin-2-yl]amino]-N-(3-morpholin-4-ylpropyl)benzenesulfonamide
CID 135733716

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?
The IUPAC name of 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid (CID 162122946) is 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid.
What is the SMILES notation for 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?
The canonical SMILES for 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid is CCN(c1ccccc1)c1nc(CCCC[Si]23OC4CCCCCCC5O[Si](O)(CCCN)OC5CC(O2)C4O3)nc(Nc2cc(C)cc3cc(S(=O)(=O)O)c(/N=N\c4ccc5c(S(=O)(=O)O)cccc5c4C)c(O)c23)n1.
What is the InChIKey of 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?
The InChIKey is JBIGLQXBLDBKSA-IGRUOMTDSA-N. The full InChI is InChI=1S/C52H64N8O13S2Si2/c1-4-60(35-16-8-7-9-17-35)52-56-46(22-12-13-27-77-71-41-20-11-6-5-10-19-40-42(31-43(72-77)50(41)73-77)70-76(68,69-40)26-15-25-53)55-51(57-52)54-39-29-32(2)28-34-30-45(75(65,66)67)48(49(61)47(34)39)59-58-38-24-23-37-36(33(38)3)18-14-21-44(37)74(62,63)64/h7-9,14,16-18,21,23-24,28-30,40-43,50,61,68H,4-6,10-13,15,19-20,22,25-27,31,53H2,1-3H3,(H,62,63,64)(H,65,66,67)(H,54,55,56,57)/b59-58-.
What are the key properties of 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid?
5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid has a molecular weight of 1129.43 g/mol, XLogP of 9.56, 17 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[4-[7-(3-aminopropyl)-7-hydroxy-2,6,8,18,19-pentaoxa-1,7-disilatetracyclo[14.2.1.03,17.05,9]nonadecan-1-yl]butyl]-6-(N-ethylanilino)-1,3,5-triazin-2-yl]amino]-4-hydroxy-7-methyl-3-[(1-methyl-5-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid is sourced from PubChem (CID 162122946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).