3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid

C111H198N50O26S8 — CID 129253565

IUPAC3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid
SMILESCOc1ccc(CCNc2nc(N3CCN(c4nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)n4)CC3)nc(N3CCN(c4nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)n4)CC3)n2)cc1OC
InChIInChI=1S/C111H198N50O26S8/c1-186-89-28-27-88(87-90(89)187-2)29-54-128-99-141-104(154-63-75-160(76-64-154)110-146-106(156-67-55-150(56-68-156)100-133-91(120-46-11-3-30-112-38-19-79-188(162,163)164)129-92(134-100)121-47-12-4-31-113-39-20-80-189(165,166)167)144-107(147-110)157-69-57-151(58-70-157)101-135-93(122-48-13-5-32-114-40-21-81-190(168,169)170)130-94(136-101)123-49-14-6-33-115-41-22-82-191(171,172)173)143-105(142-99)155-65-77-161(78-66-155)111-148-108(158-71-59-152(60-72-158)102-137-95(124-50-15-7-34-116-42-23-83-192(174,175)176)131-96(138-102)125-51-16-8-35-117-43-24-84-193(177,178)179)145-109(149-111)159-73-61-153(62-74-159)103-139-97(126-52-17-9-36-118-44-25-85-194(180,181)182)132-98(140-103)127-53-18-10-37-119-45-26-86-195(183,184)185/h27-28,87,112-119H,3-26,29-86H2,1-2H3,(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,128,141,142,143)(H2,120,121,129,133,134)(H2,122,123,130,135,136)(H2,124,125,131,137,138)(H2,126,127,132,139,140)
InChIKeyQTMVAXSTFUULAG-UHFFFAOYSA-N
MW2905.67 g/mol
LogP-0.91
Rot. Bonds98

About 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid

3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid (PubChem CID 129253565) has the molecular formula C111H198N50O26S8 and a molecular weight of 2905.67 g/mol. Its IUPAC name is 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid
PubChem CID129253565
Molecular FormulaC111H198N50O26S8
Molecular Weight2905.67 g/mol
Exact Mass2903.35
IUPAC Name3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid
SMILESCOc1ccc(CCNc2nc(N3CCN(c4nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)n4)CC3)nc(N3CCN(c4nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)n4)CC3)n2)cc1OC
InChIInChI=1S/C111H198N50O26S8/c1-186-89-28-27-88(87-90(89)187-2)29-54-128-99-141-104(154-63-75-160(76-64-154)110-146-106(156-67-55-150(56-68-156)100-133-91(120-46-11-3-30-112-38-19-79-188(162,163)164)129-92(134-100)121-47-12-4-31-113-39-20-80-189(165,166)167)144-107(147-110)157-69-57-151(58-70-157)101-135-93(122-48-13-5-32-114-40-21-81-190(168,169)170)130-94(136-101)123-49-14-6-33-115-41-22-82-191(171,172)173)143-105(142-99)155-65-77-161(78-66-155)111-148-108(158-71-59-152(60-72-158)102-137-95(124-50-15-7-34-116-42-23-83-192(174,175)176)131-96(138-102)125-51-16-8-35-117-43-24-84-193(177,178)179)145-109(149-111)159-73-61-153(62-74-159)103-139-97(126-52-17-9-36-118-44-25-85-194(180,181)182)132-98(140-103)127-53-18-10-37-119-45-26-86-195(183,184)185/h27-28,87,112-119H,3-26,29-86H2,1-2H3,(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,128,141,142,143)(H2,120,121,129,133,134)(H2,122,123,130,135,136)(H2,124,125,131,137,138)(H2,126,127,132,139,140)
InChIKeyQTMVAXSTFUULAG-UHFFFAOYSA-N
XLogP-0.91
TPSA967.50 Ų
H-Bond Donors25
H-Bond Acceptors68
Rotatable Bonds98
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002905.67
LogP ≤ 5-0.91
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1068

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4,6-dimethylpyrimidin-2-amine;hydrochloride
CID 2969423
4,6-dichloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-1,3,5-triazin-2-amine
CID 46179762
1-[4-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112946865
2-(azepan-1-yl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methylpyrimidin-4-amine
CID 112922536
3-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 109027810
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)sulfanyl]acetamide
CID 2983601
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941280
6-N-[2-[[4,6-bis[(3,4-dimethoxyphenyl)methylamino]-1,3,5-triazin-2-yl]amino]ethyl]-2-N,4-N-bis[(3,4-dimethoxyphenyl)methyl]-1,3,5-triazine-2,4,6-triamine
CID 177395359
N-[2-(3,4-dimethoxyphenyl)ethyl]-6-methyl-2-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112910903
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-6-(3-phenylpropylamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 134108275
methyl 4-[2-(3,4-dimethoxyphenyl)ethylamino]butanoate
CID 43377806
3-[(3,4,5-trimethoxyphenyl)methylamino]propane-1-sulfonic acid
CID 11244091

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid (CID 129253565) is 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid is COc1ccc(CCNc2nc(N3CCN(c4nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)n4)CC3)nc(N3CCN(c4nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)nc(N5CCN(c6nc(NCCCCNCCCS(=O)(=O)O)nc(NCCCCNCCCS(=O)(=O)O)n6)CC5)n4)CC3)n2)cc1OC.
What is the InChIKey of 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid?
The InChIKey is QTMVAXSTFUULAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H198N50O26S8/c1-186-89-28-27-88(87-90(89)187-2)29-54-128-99-141-104(154-63-75-160(76-64-154)110-146-106(156-67-55-150(56-68-156)100-133-91(120-46-11-3-30-112-38-19-79-188(162,163)164)129-92(134-100)121-47-12-4-31-113-39-20-80-189(165,166)167)144-107(147-110)157-69-57-151(58-70-157)101-135-93(122-48-13-5-32-114-40-21-81-190(168,169)170)130-94(136-101)123-49-14-6-33-115-41-22-82-191(171,172)173)143-105(142-99)155-65-77-161(78-66-155)111-148-108(158-71-59-152(60-72-158)102-137-95(124-50-15-7-34-116-42-23-83-192(174,175)176)131-96(138-102)125-51-16-8-35-117-43-24-84-193(177,178)179)145-109(149-111)159-73-61-153(62-74-159)103-139-97(126-52-17-9-36-118-44-25-85-194(180,181)182)132-98(140-103)127-53-18-10-37-119-45-26-86-195(183,184)185/h27-28,87,112-119H,3-26,29-86H2,1-2H3,(H,162,163,164)(H,165,166,167)(H,168,169,170)(H,171,172,173)(H,174,175,176)(H,177,178,179)(H,180,181,182)(H,183,184,185)(H,128,141,142,143)(H2,120,121,129,133,134)(H2,122,123,130,135,136)(H2,124,125,131,137,138)(H2,126,127,132,139,140).
What are the key properties of 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid?
3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid has a molecular weight of 2905.67 g/mol, XLogP of -0.91, 98 rotatable bonds, 25 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-[4-[4-[4-[4-[4,6-bis[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[2-(3,4-dimethoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-[4,6-bis[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-1,3,5-triazin-2-yl]piperazin-1-yl]-6-[4-(3-sulfopropylamino)butylamino]-1,3,5-triazin-2-yl]amino]butylamino]propane-1-sulfonic acid is sourced from PubChem (CID 129253565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).