[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

C54H71N8O9S3+ — CID 59523434

IUPAC[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCCC(=O)NCCSSc4ccccn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C54H70N8O9S3/c1-5-59(6-2)39-24-26-43-46(36-39)71-47-37-40(60(7-3)8-4)25-27-44(47)52(43)41-18-11-12-19-42(41)54(67)62-33-31-61(32-34-62)51(65)23-14-13-21-49(64)58-45(38-74(68,69)70)53(66)57-29-16-9-10-20-48(63)55-30-35-72-73-50-22-15-17-28-56-50/h11-12,15,17-19,22,24-28,36-37,45H,5-10,13-14,16,20-21,23,29-35,38H2,1-4H3,(H3-,55,57,58,63,64,66,68,69,70)/p+1
InChIKeyVTSVUJSLFQTARQ-UHFFFAOYSA-O
MW1072.41 g/mol
LogP6.71
Rot. Bonds27

About [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium

[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (PubChem CID 59523434) has the molecular formula C54H71N8O9S3+ and a molecular weight of 1072.41 g/mol. Its IUPAC name is [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
PubChem CID59523434
Molecular FormulaC54H71N8O9S3+
Molecular Weight1072.41 g/mol
Exact Mass1071.45
IUPAC Name[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCCC(=O)NCCSSc4ccccn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C54H70N8O9S3/c1-5-59(6-2)39-24-26-43-46(36-39)71-47-37-40(60(7-3)8-4)25-27-44(47)52(43)41-18-11-12-19-42(41)54(67)62-33-31-61(32-34-62)51(65)23-14-13-21-49(64)58-45(38-74(68,69)70)53(66)57-29-16-9-10-20-48(63)55-30-35-72-73-50-22-15-17-28-56-50/h11-12,15,17-19,22,24-28,36-37,45H,5-10,13-14,16,20-21,23,29-35,38H2,1-4H3,(H3-,55,57,58,63,64,66,68,69,70)/p+1
InChIKeyVTSVUJSLFQTARQ-UHFFFAOYSA-O
XLogP6.71
TPSA214.57 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001072.41
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium (CID 59523434) is [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N3CCN(C(=O)CCCCC(=O)NC(CS(=O)(=O)O)C(=O)NCCCCCC(=O)NCCSSc4ccccn4)CC3)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
The InChIKey is VTSVUJSLFQTARQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C54H70N8O9S3/c1-5-59(6-2)39-24-26-43-46(36-39)71-47-37-40(60(7-3)8-4)25-27-44(47)52(43)41-18-11-12-19-42(41)54(67)62-33-31-61(32-34-62)51(65)23-14-13-21-49(64)58-45(38-74(68,69)70)53(66)57-29-16-9-10-20-48(63)55-30-35-72-73-50-22-15-17-28-56-50/h11-12,15,17-19,22,24-28,36-37,45H,5-10,13-14,16,20-21,23,29-35,38H2,1-4H3,(H3-,55,57,58,63,64,66,68,69,70)/p+1.
What are the key properties of [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium?
[6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium has a molecular weight of 1072.41 g/mol, XLogP of 6.71, 27 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(diethylamino)-9-[2-[4-[6-oxo-6-[[1-oxo-1-[[6-oxo-6-[2-(pyridin-2-yldisulfanyl)ethylamino]hexyl]amino]-3-sulfopropan-2-yl]amino]hexanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 59523434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).