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

C59H62N5O9S2+ — CID 167711277

IUPAC4-[[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
SMILESCCCc1cc2oc3c/c(=N\CC)c(C)cc-3c(-c3ccccc3C(=O)N3CCN(S(=O)(=O)CCC[n+]4c5ccccc5c(C(=O)N(CCCC(=O)O)S(=O)(=O)c5ccc(C)cc5)c5ccccc54)CC3)c2cc1C
InChIInChI=1S/C59H61N5O9S2/c1-6-16-42-37-53-48(35-40(42)4)56(49-36-41(5)50(60-7-2)38-54(49)73-53)44-17-8-9-18-45(44)58(67)61-30-32-62(33-31-61)74(69,70)34-15-28-63-51-21-12-10-19-46(51)57(47-20-11-13-22-52(47)63)59(68)64(29-14-23-55(65)66)75(71,72)43-26-24-39(3)25-27-43/h8-13,17-22,24-27,35-38H,6-7,14-16,23,28-34H2,1-5H3/p+1/b60-50+
InChIKeyZWKUXVNSZIAEQR-NOICWMBYSA-O
MW1049.30 g/mol
LogP9.47
Rot. Bonds17

About 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

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 (PubChem CID 167711277) has the molecular formula C59H62N5O9S2+ and a molecular weight of 1049.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[[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
PubChem CID167711277
Molecular FormulaC59H62N5O9S2+
Molecular Weight1049.30 g/mol
Exact Mass1048.40
IUPAC Name4-[[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
SMILESCCCc1cc2oc3c/c(=N\CC)c(C)cc-3c(-c3ccccc3C(=O)N3CCN(S(=O)(=O)CCC[n+]4c5ccccc5c(C(=O)N(CCCC(=O)O)S(=O)(=O)c5ccc(C)cc5)c5ccccc54)CC3)c2cc1C
InChIInChI=1S/C59H61N5O9S2/c1-6-16-42-37-53-48(35-40(42)4)56(49-36-41(5)50(60-7-2)38-54(49)73-53)44-17-8-9-18-45(44)58(67)61-30-32-62(33-31-61)74(69,70)34-15-28-63-51-21-12-10-19-46(51)57(47-20-11-13-22-52(47)63)59(68)64(29-14-23-55(65)66)75(71,72)43-26-24-39(3)25-27-43/h8-13,17-22,24-27,35-38H,6-7,14-16,23,28-34H2,1-5H3/p+1/b60-50+
InChIKeyZWKUXVNSZIAEQR-NOICWMBYSA-O
XLogP9.47
TPSA178.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001049.30
LogP ≤ 59.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[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
4-[(4-methylphenyl)sulfonyl-(10-propylacridin-10-ium-9-carbonyl)amino]butanoic acid
CID 122589476
3-[9-[[4-(5-carboxypentylamino)-4-oxobutyl]-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propane-1-sulfonate
CID 122589460
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(4-propan-2-ylpiperidin-1-yl)methanone
CID 122632683
6-amino-2-[2-[4-[3-[9-[(8-azido-4-oxooctyl)-(4-methylphenyl)sulfonylcarbamoyl]acridin-10-ium-10-yl]propylsulfonyl]piperazin-1-yl]-2-oxoethyl]-8-methyl-1,3-dioxobenzo[de]isoquinoline-5-sulfonate
CID 167620266
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
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
[2-[3-(ethylamino)-6-ethylimino-2,7-dimethylxanthen-9-yl]phenyl]-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)methanone
CID 145172301
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
4-[[10-[4-[(4-aminocyclohexyl)amino]butyl]acridin-10-ium-9-carbonyl]-(4-methylphenyl)sulfonylamino]butanoic acid
CID 167597512
(2,5-dioxopyrrolidin-1-yl) 6-[[2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoyl]-methylamino]hexanoate
CID 87618385
4-[acridine-9-carbonyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 122589480

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCc1cc2oc3c/c(=N\CC)c(C)cc-3c(-c3ccccc3C(=O)N3CCN(S(=O)(=O)CCC[n+]4c5ccccc5c(C(=O)N(CCCC(=O)O)S(=O)(=O)c5ccc(C)cc5)c5ccccc54)CC3)c2cc1C.
What is the InChIKey of 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?
The InChIKey is ZWKUXVNSZIAEQR-NOICWMBYSA-O. The full InChI is InChI=1S/C59H61N5O9S2/c1-6-16-42-37-53-48(35-40(42)4)56(49-36-41(5)50(60-7-2)38-54(49)73-53)44-17-8-9-18-45(44)58(67)61-30-32-62(33-31-61)74(69,70)34-15-28-63-51-21-12-10-19-46(51)57(47-20-11-13-22-52(47)63)59(68)64(29-14-23-55(65)66)75(71,72)43-26-24-39(3)25-27-43/h8-13,17-22,24-27,35-38H,6-7,14-16,23,28-34H2,1-5H3/p+1/b60-50+.
What are the key properties of 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?
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 has a molecular weight of 1049.30 g/mol, XLogP of 9.47, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167711277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).