1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione

C50H61N9O8Si2 — CID 90924208

IUPAC1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
SMILESCc1cccc(Nc2nc(NCCC[Si]3(O)OC4CCCCC5O[Si]6(CCCN)OC5C(O6)C4O3)nc(Nc3c(C)c(C)c(C)c(Nc4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)c3C)n2)c1
InChIInChI=1S/C50H61N9O8Si2/c1-26-14-11-15-32(24-26)54-49-57-48(53-21-13-22-68(62)63-36-18-9-10-19-37-46-47(45(36)65-68)67-69(64-37,66-46)23-12-20-51)58-50(59-49)56-42-30(5)28(3)29(4)41(31(42)6)55-35-25-27(2)40(52)39-38(35)43(60)33-16-7-8-17-34(33)44(39)61/h7-8,11,14-17,24-25,36-37,45-47,55,62H,9-10,12-13,18-23,51-52H2,1-6H3,(H3,53,54,56,57,58,59)
InChIKeyRMXMUFHKPGCCSG-UHFFFAOYSA-N
MW972.26 g/mol
LogP7.87
Rot. Bonds14

About 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione

1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione (PubChem CID 90924208) has the molecular formula C50H61N9O8Si2 and a molecular weight of 972.26 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
PubChem CID90924208
Molecular FormulaC50H61N9O8Si2
Molecular Weight972.26 g/mol
Exact Mass971.42
IUPAC Name1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
SMILESCc1cccc(Nc2nc(NCCC[Si]3(O)OC4CCCCC5O[Si]6(CCCN)OC5C(O6)C4O3)nc(Nc3c(C)c(C)c(C)c(Nc4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)c3C)n2)c1
InChIInChI=1S/C50H61N9O8Si2/c1-26-14-11-15-32(24-26)54-49-57-48(53-21-13-22-68(62)63-36-18-9-10-19-37-46-47(45(36)65-68)67-69(64-37,66-46)23-12-20-51)58-50(59-49)56-42-30(5)28(3)29(4)41(31(42)6)55-35-25-27(2)40(52)39-38(35)43(60)33-16-7-8-17-34(33)44(39)61/h7-8,11,14-17,24-25,36-37,45-47,55,62H,9-10,12-13,18-23,51-52H2,1-6H3,(H3,53,54,56,57,58,59)
InChIKeyRMXMUFHKPGCCSG-UHFFFAOYSA-N
XLogP7.87
TPSA239.35 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500972.26
LogP ≤ 57.87
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione with MolForge

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Related Compounds

1-amino-4-[3-[[4-chloro-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione
CID 91380088
1,4-bis[[4,6-bis[3-(cyclohexylamino)propylamino]-1,3,5-triazin-2-yl]amino]anthracene-9,10-dione
CID 163452997
4-[(4-amino-3-methyl-9,10-dioxoanthracen-1-yl)amino]-2-[(4-chloro-6-methyl-1,3,5-triazin-2-yl)amino]benzenesulfonic acid
CID 54258240
tripotassium;trisodium;bis(1-amino-4-[3-[[4-chloro-6-[4-(2-sulfonatooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfonatoanilino]-9,10-dioxoanthracene-2-sulfonate)
CID 90477676
1-amino-4-[4-[[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-6-(2-sulfoanilino)-1,3,5-triazin-2-yl]amino]-3-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 129145188
4-N-(3-methylphenyl)-2-N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyrimidine-2,4,6-triamine
CID 7461205
1-amino-4-[3-[[4-hydrazinyl-6-[3-(2-methylprop-2-enoylamino)anilino]-1,3,5-triazin-2-yl]amino]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 87648857
2-[[4,6-bis(3-methylanilino)-1,3,5-triazin-2-yl]amino]acetic acid
CID 14064847
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
1-amino-4-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]-2,5-dimethylanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 71625732
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?
The IUPAC name of 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione (CID 90924208) is 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione is Cc1cccc(Nc2nc(NCCC[Si]3(O)OC4CCCCC5O[Si]6(CCCN)OC5C(O6)C4O3)nc(Nc3c(C)c(C)c(C)c(Nc4cc(C)c(N)c5c4C(=O)c4ccccc4C5=O)c3C)n2)c1.
What is the InChIKey of 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?
The InChIKey is RMXMUFHKPGCCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H61N9O8Si2/c1-26-14-11-15-32(24-26)54-49-57-48(53-21-13-22-68(62)63-36-18-9-10-19-37-46-47(45(36)65-68)67-69(64-37,66-46)23-12-20-51)58-50(59-49)56-42-30(5)28(3)29(4)41(31(42)6)55-35-25-27(2)40(52)39-38(35)43(60)33-16-7-8-17-34(33)44(39)61/h7-8,11,14-17,24-25,36-37,45-47,55,62H,9-10,12-13,18-23,51-52H2,1-6H3,(H3,53,54,56,57,58,59).
What are the key properties of 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione?
1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione has a molecular weight of 972.26 g/mol, XLogP of 7.87, 14 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[4-[3-[13-(3-aminopropyl)-4-hydroxy-3,5,12,14,16-pentaoxa-4,13-disilatetracyclo[11.2.1.02,6.011,15]hexadecan-4-yl]propylamino]-6-(3-methylanilino)-1,3,5-triazin-2-yl]amino]-2,4,5,6-tetramethylanilino]-2-methylanthracene-9,10-dione is sourced from PubChem (CID 90924208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).