1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

C174H338N34O39S3 — CID 160775584

IUPAC1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1c(Cc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCCCC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CCN(CCNCC(C)O)CCN(CCN(CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)C(C)CO)CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C174H338N34O39S3/c1-127(126-209)207(94-91-183(44-42-176-100-129(3)211)48-63-189(101-130(4)212)66-53-186(60-86-202(115-144(18)226)116-145(19)227)56-71-197(109-138(12)220)84-90-206(123-152(26)234)124-153(27)235)95-92-188(58-72-194(106-135(9)217)77-79-199(111-140(14)222)81-80-198(110-139(13)221)78-76-193(105-134(8)216)68-55-187(61-87-203(117-146(20)228)118-147(21)229)54-67-192(104-133(7)215)75-74-191(103-132(6)214)62-47-182(43-35-34-37-128(2)210)59-85-201(113-142(16)224)114-143(17)225)46-45-184(50-69-195(107-136(10)218)82-88-204(119-148(22)230)120-149(23)231)49-64-190(102-131(5)213)65-51-185(52-70-196(108-137(11)219)83-89-205(121-150(24)232)122-151(25)233)57-73-200(112-141(15)223)93-96-208(125-154(28)236)174-180-165(179-173(181-174)177-158-38-36-39-159(97-158)248(239,240)241)98-162-155(29)169(157(31)172(156(162)30)250(245,246)247)178-163-99-164(249(242,243)244)168(175)167-166(163)170(237)160-40-32-33-41-161(160)171(167)238/h32-33,36,38-41,97,99,127-154,176,178,209-236H,34-35,37,42-96,98,100-126,175H2,1-31H3,(H,239,240,241)(H,242,243,244)(H,245,246,247)(H,177,179,180,181)
InChIKeyBDQIDYAQZDTQNI-UHFFFAOYSA-N
MW3627.02 g/mol
LogP-3.95
Rot. Bonds150

About 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 160775584) has the molecular formula C174H338N34O39S3 and a molecular weight of 3627.02 g/mol. Its IUPAC name is 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID160775584
Molecular FormulaC174H338N34O39S3
Molecular Weight3627.02 g/mol
Exact Mass3624.47
IUPAC Name1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
SMILESCc1c(Cc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCCCC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CCN(CCNCC(C)O)CCN(CCN(CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)C(C)CO)CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C174H338N34O39S3/c1-127(126-209)207(94-91-183(44-42-176-100-129(3)211)48-63-189(101-130(4)212)66-53-186(60-86-202(115-144(18)226)116-145(19)227)56-71-197(109-138(12)220)84-90-206(123-152(26)234)124-153(27)235)95-92-188(58-72-194(106-135(9)217)77-79-199(111-140(14)222)81-80-198(110-139(13)221)78-76-193(105-134(8)216)68-55-187(61-87-203(117-146(20)228)118-147(21)229)54-67-192(104-133(7)215)75-74-191(103-132(6)214)62-47-182(43-35-34-37-128(2)210)59-85-201(113-142(16)224)114-143(17)225)46-45-184(50-69-195(107-136(10)218)82-88-204(119-148(22)230)120-149(23)231)49-64-190(102-131(5)213)65-51-185(52-70-196(108-137(11)219)83-89-205(121-150(24)232)122-151(25)233)57-73-200(112-141(15)223)93-96-208(125-154(28)236)174-180-165(179-173(181-174)177-158-38-36-39-159(97-158)248(239,240)241)98-162-155(29)169(157(31)172(156(162)30)250(245,246)247)178-163-99-164(249(242,243)244)168(175)167-166(163)170(237)160-40-32-33-41-161(160)171(167)238/h32-33,36,38-41,97,99,127-154,176,178,209-236H,34-35,37,42-96,98,100-126,175H2,1-31H3,(H,239,240,241)(H,242,243,244)(H,245,246,247)(H,177,179,180,181)
InChIKeyBDQIDYAQZDTQNI-UHFFFAOYSA-N
XLogP-3.95
TPSA951.95 Ų
H-Bond Donors35
H-Bond Acceptors70
Rotatable Bonds150
Heavy Atoms250
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003627.02
LogP ≤ 5-3.95
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1070

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

1-amino-4-[4-[[4-chloro-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 118301970
CID 71308378
CID 71308378
1-amino-4-[4-[[4-chloro-6-[(4-sulfophenyl)methyl]-1,3,5-triazin-2-yl]amino]-2-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 159193181
1-amino-4-(3-amino-2-methyl-5-sulfoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3015253
1-amino-9,10-dioxo-4-(3-propan-2-yloxyanilino)anthracene-2-sulfonic acid
CID 56944237
CID 59602950
CID 59602950
1-amino-4-(3-bromoanilino)-9,10-dioxoanthracene-2-sulfonic acid
CID 25124161
1-amino-4-[3-[2-[3-[[3-[3-[2-[3-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]phenyl]sulfonylethylamino]propylcarbamoyl]benzoyl]amino]propylamino]ethylsulfonyl]anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 11240315
1-amino-4-[3-[[4-chloro-6-[(5-methyl-5-sulfocyclohepta-1,3,6-trien-1-yl)amino]-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 88944859
1-amino-4-[3-(aminomethyl)anilino]-9,10-dioxoanthracene-2,7-disulfonic acid
CID 54435964
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-[3-[[4-(2-ethenylsulfonylethylamino)-6-fluoro-1,3,5-triazin-2-yl]amino]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid;3-[[4-[[4-chloro-6-[N-ethyl-4-(2-sulfooxyethylsulfonyl)anilino]-1,3,5-triazin-2-yl]amino]-2-(methoxymethylideneamino)phenyl]diazenyl]naphthalene-1,5-disulfonic acid
CID 157432323

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid (CID 160775584) is 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is Cc1c(Cc2nc(Nc3cccc(S(=O)(=O)O)c3)nc(N(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCN(CCCCC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CCN(CCNCC(C)O)CCN(CCN(CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CCN(CC(C)O)CC(C)O)CC(C)O)C(C)CO)CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CCN(CCN(CC(C)O)CC(C)O)CC(C)O)CC(C)O)CC(C)O)n2)c(C)c(S(=O)(=O)O)c(C)c1Nc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is BDQIDYAQZDTQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H338N34O39S3/c1-127(126-209)207(94-91-183(44-42-176-100-129(3)211)48-63-189(101-130(4)212)66-53-186(60-86-202(115-144(18)226)116-145(19)227)56-71-197(109-138(12)220)84-90-206(123-152(26)234)124-153(27)235)95-92-188(58-72-194(106-135(9)217)77-79-199(111-140(14)222)81-80-198(110-139(13)221)78-76-193(105-134(8)216)68-55-187(61-87-203(117-146(20)228)118-147(21)229)54-67-192(104-133(7)215)75-74-191(103-132(6)214)62-47-182(43-35-34-37-128(2)210)59-85-201(113-142(16)224)114-143(17)225)46-45-184(50-69-195(107-136(10)218)82-88-204(119-148(22)230)120-149(23)231)49-64-190(102-131(5)213)65-51-185(52-70-196(108-137(11)219)83-89-205(121-150(24)232)122-151(25)233)57-73-200(112-141(15)223)93-96-208(125-154(28)236)174-180-165(179-173(181-174)177-158-38-36-39-159(97-158)248(239,240)241)98-162-155(29)169(157(31)172(156(162)30)250(245,246)247)178-163-99-164(249(242,243)244)168(175)167-166(163)170(237)160-40-32-33-41-161(160)171(167)238/h32-33,36,38-41,97,99,127-154,176,178,209-236H,34-35,37,42-96,98,100-126,175H2,1-31H3,(H,239,240,241)(H,242,243,244)(H,245,246,247)(H,177,179,180,181).
What are the key properties of 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 3627.02 g/mol, XLogP of -3.95, 150 rotatable bonds, 35 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-[3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(5-hydroxyhexyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[2-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-(2-hydroxypropylamino)ethyl]amino]ethyl-(1-hydroxypropan-2-yl)amino]ethyl]amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-[2-[2-[bis(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]ethyl]amino]ethyl-(2-hydroxypropyl)amino]ethyl-(2-hydroxypropyl)amino]-6-(3-sulfoanilino)-1,3,5-triazin-2-yl]methyl]-2,4,6-trimethyl-5-sulfoanilino]-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 160775584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).