3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium

C42H56N4O13S2+2 — CID 163574346

IUPAC3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
SMILESCc1cc(C(=O)NC[N+](C)(CCCNC(=O)CCCC(=O)O)CCCS(=O)(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccc(OC(C)C)cc12
InChIInChI=1S/C42H54N4O13S2/c1-28(2)58-32-16-17-36-34(26-32)39(33-12-6-7-13-35(33)45(36)19-10-22-60(52,53)54)42(51)59-40-29(3)24-31(25-30(40)4)41(50)44-27-46(5,21-11-23-61(55,56)57)20-9-18-43-37(47)14-8-15-38(48)49/h6-7,12-13,16-17,24-26,28H,8-11,14-15,18-23,27H2,1-5H3,(H3-2,43,44,47,48,49,50,52,53,54,55,56,57)/p+2
InChIKeyURTQPLBNQZEFAB-UHFFFAOYSA-P
MW889.06 g/mol
LogP4.35
Rot. Bonds23

About 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium

3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium (PubChem CID 163574346) has the molecular formula C42H56N4O13S2+2 and a molecular weight of 889.06 g/mol. Its IUPAC name is 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium.

Molecular Properties

Compound Name3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
PubChem CID163574346
Molecular FormulaC42H56N4O13S2+2
Molecular Weight889.06 g/mol
Exact Mass888.33
IUPAC Name3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
SMILESCc1cc(C(=O)NC[N+](C)(CCCNC(=O)CCCC(=O)O)CCCS(=O)(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccc(OC(C)C)cc12
InChIInChI=1S/C42H54N4O13S2/c1-28(2)58-32-16-17-36-34(26-32)39(33-12-6-7-13-35(33)45(36)19-10-22-60(52,53)54)42(51)59-40-29(3)24-31(25-30(40)4)41(50)44-27-46(5,21-11-23-61(55,56)57)20-9-18-43-37(47)14-8-15-38(48)49/h6-7,12-13,16-17,24-26,28H,8-11,14-15,18-23,27H2,1-5H3,(H3-2,43,44,47,48,49,50,52,53,54,55,56,57)/p+2
InChIKeyURTQPLBNQZEFAB-UHFFFAOYSA-P
XLogP4.35
TPSA243.65 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500889.06
LogP ≤ 54.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfinopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium
CID 163574345
5-[3-[3-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]propyl-methylamino]propylamino]-5-oxopentanoic acid
CID 121353927
butyl-[3-[[4-[10-[3-[3-[dimethyl(3-sulfopropyl)azaniumyl]propylsulfonyl]propyl]-2-propan-2-yloxyacridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoyl]amino]propyl]-[9-(2,5-dioxopyrrolidin-1-yl)oxy-5,9-dioxononyl]-methylazanium
CID 161086740
3-[2-[3-[9-[4-[3-[3-aminopropyl-methyl-(3-sulfonatopropyl)azaniumyl]propylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2-propan-2-yloxyacridin-10-ium-10-yl]propylsulfonylamino]ethyl-dimethylazaniumyl]propane-1-sulfonate
CID 71546736
3-[9-[4-[2-[2-[2-[2-[2-[2-(4-carboxybutanoylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonate
CID 164823693
3-[9-(4-carboxy-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603019
3-[9-(4-methoxycarbonyl-2,6-dimethylphenoxy)carbonyl-10-(3-sulfopropyl)acridin-10-ium-2-yl]oxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 126603021
3-[9-[4-(butylcarbamoyl)-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 121353929
4-[2,7-bis[1,3-bis[2-(2-methoxyethoxy)ethoxy]propan-2-yloxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 164823701
4-[2,7-bis[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxy-3,5-dimethylbenzoic acid
CID 102045431
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2,6-dimethylphenoxy]carbonyl-2,7-bis[2-(2-methoxyethoxy)ethoxy]acridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59017873
3-[9-[4-[2-(2-aminoethoxy)ethylcarbamoyl]-2-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864

Frequently Asked Questions

What is the IUPAC name of 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium?
The IUPAC name of 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium (CID 163574346) is 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium.
What is the SMILES notation for 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium?
The canonical SMILES for 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium is Cc1cc(C(=O)NC[N+](C)(CCCNC(=O)CCCC(=O)O)CCCS(=O)(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)(=O)O)c2ccc(OC(C)C)cc12.
What is the InChIKey of 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium?
The InChIKey is URTQPLBNQZEFAB-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H54N4O13S2/c1-28(2)58-32-16-17-36-34(26-32)39(33-12-6-7-13-35(33)45(36)19-10-22-60(52,53)54)42(51)59-40-29(3)24-31(25-30(40)4)41(50)44-27-46(5,21-11-23-61(55,56)57)20-9-18-43-37(47)14-8-15-38(48)49/h6-7,12-13,16-17,24-26,28H,8-11,14-15,18-23,27H2,1-5H3,(H3-2,43,44,47,48,49,50,52,53,54,55,56,57)/p+2.
What are the key properties of 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium?
3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium has a molecular weight of 889.06 g/mol, XLogP of 4.35, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-carboxybutanoylamino)propyl-[[[3,5-dimethyl-4-[2-propan-2-yloxy-10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 163574346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).