[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium

C57H57N5O9S+2 — CID 167679583

IUPAC[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCCN3CCN(C(=O)c4ccc(C(=O)O)c(-c5c6ccc(=[N+](C)C)cc-6oc6cc(C)ccc56)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C57H55N5O9S/c1-37-17-22-41(23-18-37)72(69,70)62(29-11-16-52(63)64)56(66)54-43-12-5-7-14-48(43)61(49-15-8-6-13-44(49)54)28-10-9-27-59-30-32-60(33-31-59)55(65)39-20-25-42(57(67)68)47(35-39)53-45-24-19-38(2)34-50(45)71-51-36-40(58(3)4)21-26-46(51)53/h5-8,12-15,17-26,34-36H,9-11,16,27-33H2,1-4H3/p+2
InChIKeyVICPVHQGBOEWPK-UHFFFAOYSA-P
MW988.18 g/mol
LogP8.08
Rot. Bonds15

About [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium

[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium (PubChem CID 167679583) has the molecular formula C57H57N5O9S+2 and a molecular weight of 988.18 g/mol. Its IUPAC name is [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
PubChem CID167679583
Molecular FormulaC57H57N5O9S+2
Molecular Weight988.18 g/mol
Exact Mass987.39
IUPAC Name[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
SMILESCc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCCN3CCN(C(=O)c4ccc(C(=O)O)c(-c5c6ccc(=[N+](C)C)cc-6oc6cc(C)ccc56)c4)CC3)c3ccccc23)cc1
InChIInChI=1S/C57H55N5O9S/c1-37-17-22-41(23-18-37)72(69,70)62(29-11-16-52(63)64)56(66)54-43-12-5-7-14-48(43)61(49-15-8-6-13-44(49)54)28-10-9-27-59-30-32-60(33-31-59)55(65)39-20-25-42(57(67)68)47(35-39)53-45-24-19-38(2)34-50(45)71-51-36-40(58(3)4)21-26-46(51)53/h5-8,12-15,17-26,34-36H,9-11,16,27-33H2,1-4H3/p+2
InChIKeyVICPVHQGBOEWPK-UHFFFAOYSA-P
XLogP8.08
TPSA172.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500988.18
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium with MolForge

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Related Compounds

4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
4-[[10-[3-[4-[2-(3-ethylimino-2,7-dimethyl-6-propylxanthen-9-yl)benzoyl]piperazin-1-yl]sulfonylpropyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167711277
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
[9-[2-carboxy-5-(2-carboxypyrrolidine-1-carbonyl)phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium
CID 58341971
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
4-[[10-[4-[methyl-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167703419
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480
[9-[2-carboxy-5-[4-[7-(diethylamino)-2-oxochromene-3-carbonyl]piperazine-1-carbonyl]phenyl]-6-(diethylamino)xanthen-3-ylidene]-diethylazanium
CID 102112388
[9-(5-carbamoyl-2-carboxyphenyl)-6-(dimethylamino)xanthen-3-ylidene]-dimethylazanium
CID 100948894
3-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240184
[9-(2-carboxyphenyl)-6-(diethylamino)xanthen-3-ylidene]-dimethylazanium
CID 58120347
3-[9-[(4-methylphenyl)sulfonyl-[4-oxo-4-(2,3,4,5,6-pentafluorophenoxy)butyl]carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonic acid;3-[9-[(4-methylphenyl)sulfonyl-(4-oxopentyl)carbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate;4-[(4-methylphenyl)sulfonyl-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]amino]butanoic acid;(2,3,4,5,6-pentafluorophenyl) acetate
CID 157240185

Frequently Asked Questions

What is the IUPAC name of [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The IUPAC name of [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium (CID 167679583) is [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium.
What is the SMILES notation for [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The canonical SMILES for [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium is Cc1ccc(S(=O)(=O)N(CCCC(=O)O)C(=O)c2c3ccccc3[n+](CCCCN3CCN(C(=O)c4ccc(C(=O)O)c(-c5c6ccc(=[N+](C)C)cc-6oc6cc(C)ccc56)c4)CC3)c3ccccc23)cc1.
What is the InChIKey of [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
The InChIKey is VICPVHQGBOEWPK-UHFFFAOYSA-P. The full InChI is InChI=1S/C57H55N5O9S/c1-37-17-22-41(23-18-37)72(69,70)62(29-11-16-52(63)64)56(66)54-43-12-5-7-14-48(43)61(49-15-8-6-13-44(49)54)28-10-9-27-59-30-32-60(33-31-59)55(65)39-20-25-42(57(67)68)47(35-39)53-45-24-19-38(2)34-50(45)71-51-36-40(58(3)4)21-26-46(51)53/h5-8,12-15,17-26,34-36H,9-11,16,27-33H2,1-4H3/p+2.
What are the key properties of [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium?
[9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium has a molecular weight of 988.18 g/mol, XLogP of 8.08, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [9-[2-carboxy-5-[4-[4-[9-[3-carboxypropyl-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]butyl]piperazine-1-carbonyl]phenyl]-6-methylxanthen-3-ylidene]-dimethylazanium is sourced from PubChem (CID 167679583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).