[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C113H172N20O12+2 — CID 54770940

IUPAC[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CC[C@H](NC(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)c4ccccc4-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)C(N)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C113H170N20O12/c1-9-122(10-2)85-49-53-93-98(75-85)144-99-76-86(123(11-3)12-4)50-54-94(99)109(93)89-45-29-31-47-91(89)112(142)127-73-71-126(72-74-127)103(135)58-57-97(111(120)141)121-102(134)79-128(65-39-23-17-33-59-114)104(136)80-129(66-40-24-18-34-60-115)105(137)81-130(67-41-25-19-35-61-116)106(138)82-131(68-42-26-20-36-62-117)107(139)83-132(69-43-27-21-37-63-118)108(140)84-133(70-44-28-22-38-64-119)113(143)92-48-32-30-46-90(92)110-95-55-51-87(124(13-5)14-6)77-100(95)145-101-78-88(52-56-96(101)110)125(15-7)16-8/h29-32,45-56,75-78,97H,9-28,33-44,57-74,79-84,114-119H2,1-8H3,(H-2,120,121,134,141)/p+2/t97-/m0/s1
InChIKeyPQKOTHBTRHYUAQ-IUIVXQCHSA-P
MW2002.75 g/mol
LogP11.47
Rot. Bonds67

About [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 54770940) has the molecular formula C113H172N20O12+2 and a molecular weight of 2002.75 g/mol. Its IUPAC name is [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID54770940
Molecular FormulaC113H172N20O12+2
Molecular Weight2002.75 g/mol
Exact Mass2001.35
IUPAC Name[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CC[C@H](NC(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)c4ccccc4-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)C(N)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C113H170N20O12/c1-9-122(10-2)85-49-53-93-98(75-85)144-99-76-86(123(11-3)12-4)50-54-94(99)109(93)89-45-29-31-47-91(89)112(142)127-73-71-126(72-74-127)103(135)58-57-97(111(120)141)121-102(134)79-128(65-39-23-17-33-59-114)104(136)80-129(66-40-24-18-34-60-115)105(137)81-130(67-41-25-19-35-61-116)106(138)82-131(68-42-26-20-36-62-117)107(139)83-132(69-43-27-21-37-63-118)108(140)84-133(70-44-28-22-38-64-119)113(143)92-48-32-30-46-90(92)110-95-55-51-87(124(13-5)14-6)77-100(95)145-101-78-88(52-56-96(101)110)125(15-7)16-8/h29-32,45-56,75-78,97H,9-28,33-44,57-74,79-84,114-119H2,1-8H3,(H-2,120,121,134,141)/p+2/t97-/m0/s1
InChIKeyPQKOTHBTRHYUAQ-IUIVXQCHSA-P
XLogP11.47
TPSA429.57 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds67
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002002.75
LogP ≤ 511.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium with MolForge

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Related Compounds

[6-(diethylamino)-9-[2-[4-(9-methyldecanoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 118406141
[6-(diethylamino)-9-[2-(4-nonanoylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 129024153
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[(2R)-1-oxo-1-(5-oxohexylamino)-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 59523143
[9-[2-[4-(8-azidooctanoyl)piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 70982298
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
[9-[2-[4-[6-[[(2R)-1-[[5-[[5-[[(2S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-1-oxo-3-sulfopropan-2-yl]amino]-6-oxohexanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 59523222
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
[6-(diethylamino)-9-[2-[4-(3-triethoxysilylpropylcarbamoyl)piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium;oxido sulfite
CID 157178336
2-[[6-[4-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]piperazin-1-yl]-6-oxohexanoyl]amino]-3-[[5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentyl]amino]-3-oxopropane-1-sulfonate
CID 59523373
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539

Frequently Asked Questions

What is the IUPAC name of [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 54770940) is [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CC[C@H](NC(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)CN(CCCCCCN)C(=O)c4ccccc4-c4c5ccc(=[N+](CC)CC)cc-5oc5cc(N(CC)CC)ccc45)C(N)=O)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is PQKOTHBTRHYUAQ-IUIVXQCHSA-P. The full InChI is InChI=1S/C113H170N20O12/c1-9-122(10-2)85-49-53-93-98(75-85)144-99-76-86(123(11-3)12-4)50-54-94(99)109(93)89-45-29-31-47-91(89)112(142)127-73-71-126(72-74-127)103(135)58-57-97(111(120)141)121-102(134)79-128(65-39-23-17-33-59-114)104(136)80-129(66-40-24-18-34-60-115)105(137)81-130(67-41-25-19-35-61-116)106(138)82-131(68-42-26-20-36-62-117)107(139)83-132(69-43-27-21-37-63-118)108(140)84-133(70-44-28-22-38-64-119)113(143)92-48-32-30-46-90(92)110-95-55-51-87(124(13-5)14-6)77-100(95)145-101-78-88(52-56-96(101)110)125(15-7)16-8/h29-32,45-56,75-78,97H,9-28,33-44,57-74,79-84,114-119H2,1-8H3,(H-2,120,121,134,141)/p+2/t97-/m0/s1.
What are the key properties of [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 2002.75 g/mol, XLogP of 11.47, 67 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[4-[(4S)-5-amino-4-[[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[6-aminohexyl-[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-5-oxopentanoyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 54770940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).