[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

C47H62N5O10+ — CID 56954639

IUPAC[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N(CCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)CC(=O)NC(C)(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C47H61N5O10/c1-8-49(9-2)33-16-18-37-39(30-33)61-40-31-34(50(10-3)11-4)17-19-38(40)45(37)35-14-12-13-15-36(35)46(57)51(32-41(53)48-47(5,6)7)23-25-59-27-29-60-28-26-58-24-22-44(56)62-52-42(54)20-21-43(52)55/h12-19,30-31H,8-11,20-29,32H2,1-7H3/p+1
InChIKeyYDVFBPIABXIORP-UHFFFAOYSA-O
MW857.04 g/mol
LogP5.27
Rot. Bonds22

About [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium

[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (PubChem CID 56954639) has the molecular formula C47H62N5O10+ and a molecular weight of 857.04 g/mol. Its IUPAC name is [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.

Molecular Properties

Compound Name[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
PubChem CID56954639
Molecular FormulaC47H62N5O10+
Molecular Weight857.04 g/mol
Exact Mass856.45
IUPAC Name[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
SMILESCCN(CC)c1ccc2c(-c3ccccc3C(=O)N(CCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)CC(=O)NC(C)(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIInChI=1S/C47H61N5O10/c1-8-49(9-2)33-16-18-37-39(30-33)61-40-31-34(50(10-3)11-4)17-19-38(40)45(37)35-14-12-13-15-36(35)46(57)51(32-41(53)48-47(5,6)7)23-25-59-27-29-60-28-26-58-24-22-44(56)62-52-42(54)20-21-43(52)55/h12-19,30-31H,8-11,20-29,32H2,1-7H3/p+1
InChIKeyYDVFBPIABXIORP-UHFFFAOYSA-O
XLogP5.27
TPSA160.17 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500857.04
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium with MolForge

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Related Compounds

[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium chloride
CID 56954638
[6-(diethylamino)-9-[2-[2-(2-(18F)fluoroethoxy)ethoxycarbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 71450288
[6-(diethylamino)-9-[2-[2-methoxyethyl(octadecyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 164543995
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
[6-(diethylamino)-9-[2-[[1-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methyl]-5-ethyltriazol-4-yl]methyl-methylcarbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 123381236
[9-(2-carbamoylphenyl)-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 118912539
[6-(diethylamino)-9-[2-(4-methylpiperazine-1-carbonyl)phenyl]xanthen-3-ylidene]-diethylazanium chloride
CID 140863563
[9-[2-(2-aminoethylcarbamoyl)phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 15487029
4-[[2-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzoyl]-methylamino]butan-1-olate
CID 25068810
[6-(diethylamino)-9-[2-[4-[4-[4-(diethylamino)anilino]-4-oxobutanoyl]piperazine-1-carbonyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 102150491
[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
[6-(diethylamino)-9-[2-[methyl(prop-2-ynyl)carbamoyl]phenyl]xanthen-3-ylidene]-diethylazanium
CID 88566685

Frequently Asked Questions

What is the IUPAC name of [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The IUPAC name of [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium (CID 56954639) is [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium.
What is the SMILES notation for [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The canonical SMILES for [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(CCOCCOCCOCCC(=O)ON3C(=O)CCC3=O)CC(=O)NC(C)(C)C)c3ccc(=[N+](CC)CC)cc-3oc2c1.
What is the InChIKey of [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
The InChIKey is YDVFBPIABXIORP-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H61N5O10/c1-8-49(9-2)33-16-18-37-39(30-33)61-40-31-34(50(10-3)11-4)17-19-38(40)45(37)35-14-12-13-15-36(35)46(57)51(32-41(53)48-47(5,6)7)23-25-59-27-29-60-28-26-58-24-22-44(56)62-52-42(54)20-21-43(52)55/h12-19,30-31H,8-11,20-29,32H2,1-7H3/p+1.
What are the key properties of [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium?
[9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium has a molecular weight of 857.04 g/mol, XLogP of 5.27, 22 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-[[2-(tert-butylamino)-2-oxoethyl]-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethyl]carbamoyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium is sourced from PubChem (CID 56954639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).