2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

C57H53N4O10S+ — CID 142305607

IUPAC2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESCC(=O)Nc1ccc(C(=O)OCCN(c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/CCOC(=O)c5ccc(NC(C)=O)cc5)c5c(C)cccc5C)cc-4oc3c2)c2c(C)cccc2C)cc1
InChIInChI=1S/C57H52N4O10S/c1-35-11-9-12-36(2)54(35)60(29-31-69-56(64)41-17-21-43(22-18-41)58-39(5)62)45-25-27-47-50(33-45)71-51-34-46(26-28-48(51)53(47)49-15-7-8-16-52(49)72(66,67)68)61(55-37(3)13-10-14-38(55)4)30-32-70-57(65)42-19-23-44(24-20-42)59-40(6)63/h7-28,33-34H,29-32H2,1-6H3,(H2-,58,59,62,63,64,65,66,67,68)/p+1
InChIKeyOALXTANYRFSILU-UHFFFAOYSA-O
MW986.14 g/mol
LogP10.56
Rot. Bonds15

About 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium

2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (PubChem CID 142305607) has the molecular formula C57H53N4O10S+ and a molecular weight of 986.14 g/mol. Its IUPAC name is 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.

Molecular Properties

Compound Name2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
PubChem CID142305607
Molecular FormulaC57H53N4O10S+
Molecular Weight986.14 g/mol
Exact Mass985.35
IUPAC Name2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
SMILESCC(=O)Nc1ccc(C(=O)OCCN(c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/CCOC(=O)c5ccc(NC(C)=O)cc5)c5c(C)cccc5C)cc-4oc3c2)c2c(C)cccc2C)cc1
InChIInChI=1S/C57H52N4O10S/c1-35-11-9-12-36(2)54(35)60(29-31-69-56(64)41-17-21-43(22-18-41)58-39(5)62)45-25-27-47-50(33-45)71-51-34-46(26-28-48(51)53(47)49-15-7-8-16-52(49)72(66,67)68)61(55-37(3)13-10-14-38(55)4)30-32-70-57(65)42-19-23-44(24-20-42)59-40(6)63/h7-28,33-34H,29-32H2,1-6H3,(H2-,58,59,62,63,64,65,66,67,68)/p+1
InChIKeyOALXTANYRFSILU-UHFFFAOYSA-O
XLogP10.56
TPSA184.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.14
LogP ≤ 510.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

6-(4-acetamidophenoxy)hexyl-[6-[N-[6-(4-acetamidophenoxy)hexyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 142305602
2-[3-[(2,6-dimethylphenyl)-propylazaniumylidene]-6-(2,6-dimethyl-N-propylanilino)xanthen-9-yl]benzenesulfonate
CID 140760964
[2,6-di(propan-2-yl)phenyl]-(3-phenylsulfanylpropyl)-[6-[N-(3-phenylsulfanylpropyl)-2,6-di(propan-2-yl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627320
ethyl-[6-[ethyl-[2-(phenylcarbamoyloxy)ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[2-(phenylcarbamoyloxy)ethyl]azanium
CID 130374732
phenyl-[3-(3-phenylsulfanylpropylamino)propyl]-[6-[N-[3-(3-phenylsulfanylpropylamino)propyl]anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]azanium
CID 154627296
(2,3-dimethylphenyl)-methyl-[9-(2-sulfophenyl)-6-(N,2,3-trimethylanilino)xanthen-3-ylidene]azanium
CID 165341966
[9-[2-[2-[2-(2,2-dimethylbutanoyloxy)ethylcarbamoyloxy]ethyl-ethylcarbamoyl]phenyl]-6-(N-ethyl-2,6-dimethylanilino)xanthen-3-ylidene]-(2,6-dimethylphenyl)-ethylazanium
CID 118638232
2-[3-[(2,6-dimethylphenyl)-propan-2-ylazaniumylidene]-6-(2,6-dimethyl-N-propan-2-ylanilino)xanthen-9-yl]benzenesulfonate
CID 140761001
[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-[6-[[6-[ethyl-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl]amino]-9-(2-sulfophenyl)xanthen-3-ylidene]-methylazaniumyl]hexyl]-methylazanium
CID 163469746
2-[3-[(2-methylphenyl)-(2-phenylsulfanylethyl)azaniumylidene]-6-[2-methyl-N-(2-phenylsulfanylethyl)anilino]xanthen-9-yl]benzenesulfonate
CID 154627275
methyl-[6-(N-methylanilino)-9-(2-sulfophenyl)xanthen-3-ylidene]-phenylazanium
CID 21340331
(2-methoxyphenyl)-[6-[2-methoxy-N-(phenylsulfanylmethyl)anilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(phenylsulfanylmethyl)azanium
CID 154627310

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The IUPAC name of 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium (CID 142305607) is 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium.
What is the SMILES notation for 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The canonical SMILES for 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is CC(=O)Nc1ccc(C(=O)OCCN(c2ccc3c(-c4ccccc4S(=O)(=O)O)c4cc/c(=[N+](/CCOC(=O)c5ccc(NC(C)=O)cc5)c5c(C)cccc5C)cc-4oc3c2)c2c(C)cccc2C)cc1.
What is the InChIKey of 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
The InChIKey is OALXTANYRFSILU-UHFFFAOYSA-O. The full InChI is InChI=1S/C57H52N4O10S/c1-35-11-9-12-36(2)54(35)60(29-31-69-56(64)41-17-21-43(22-18-41)58-39(5)62)45-25-27-47-50(33-45)71-51-34-46(26-28-48(51)53(47)49-15-7-8-16-52(49)72(66,67)68)61(55-37(3)13-10-14-38(55)4)30-32-70-57(65)42-19-23-44(24-20-42)59-40(6)63/h7-28,33-34H,29-32H2,1-6H3,(H2-,58,59,62,63,64,65,66,67,68)/p+1.
What are the key properties of 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium?
2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium has a molecular weight of 986.14 g/mol, XLogP of 10.56, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetamidobenzoyl)oxyethyl-[6-[N-[2-(4-acetamidobenzoyl)oxyethyl]-2,6-dimethylanilino]-9-(2-sulfophenyl)xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium is sourced from PubChem (CID 142305607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).