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

C42H56N4O12S2+2 — CID 163574345

IUPAC3-(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
SMILESCc1cc(C(=O)NC[N+](C)(CCCNC(=O)CCCC(=O)O)CCCS(=O)(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)O)c2ccc(OC(C)C)cc12
InChIInChI=1S/C42H54N4O12S2/c1-28(2)57-32-16-17-36-34(26-32)39(33-12-6-7-13-35(33)45(36)19-10-22-59(52)53)42(51)58-40-29(3)24-31(25-30(40)4)41(50)44-27-46(5,21-11-23-60(54,55)56)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)/p+2
InChIKeyWSXBWPSPWJKYGL-UHFFFAOYSA-P
MW873.06 g/mol
LogP4.69
Rot. Bonds23

About 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

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 (PubChem CID 163574345) has the molecular formula C42H56N4O12S2+2 and a molecular weight of 873.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID163574345
Molecular FormulaC42H56N4O12S2+2
Molecular Weight873.06 g/mol
Exact Mass872.33
IUPAC Name3-(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
SMILESCc1cc(C(=O)NC[N+](C)(CCCNC(=O)CCCC(=O)O)CCCS(=O)(=O)O)cc(C)c1OC(=O)c1c2ccccc2[n+](CCCS(=O)O)c2ccc(OC(C)C)cc12
InChIInChI=1S/C42H54N4O12S2/c1-28(2)57-32-16-17-36-34(26-32)39(33-12-6-7-13-35(33)45(36)19-10-22-59(52)53)42(51)58-40-29(3)24-31(25-30(40)4)41(50)44-27-46(5,21-11-23-60(54,55)56)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)/p+2
InChIKeyWSXBWPSPWJKYGL-UHFFFAOYSA-P
XLogP4.69
TPSA226.58 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500873.06
LogP ≤ 54.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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-sulfinopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium with MolForge

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Related Compounds

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
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-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[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-(methoxymethyl)-6-methylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 59283864
3-[9-[4-[2-[2-[[5-[[5-amino-6-[4,6-diamino-3-[4-amino-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxycyclohexyl]oxy-3-hydroxyoxan-2-yl]methylamino]-5-oxopentanoyl]amino]ethoxy]ethylcarbamoyl]-2,6-dimethylphenoxy]carbonylacridin-10-ium-10-yl]propane-1-sulfonic acid
CID 20608331
3-(9-phenoxycarbonylacridin-10-ium-10-yl)propane-1-sulfonic acid
CID 154449006
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-5-[2-[2-[[3,5-dimethyl-4-[10-(3-sulfopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]ethoxy]ethylamino]-5-oxopentanoic acid
CID 135978054

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)c2ccc(OC(C)C)cc12.
What is the InChIKey of 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?
The InChIKey is WSXBWPSPWJKYGL-UHFFFAOYSA-P. The full InChI is InChI=1S/C42H54N4O12S2/c1-28(2)57-32-16-17-36-34(26-32)39(33-12-6-7-13-35(33)45(36)19-10-22-59(52)53)42(51)58-40-29(3)24-31(25-30(40)4)41(50)44-27-46(5,21-11-23-60(54,55)56)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)/p+2.
What are the key properties of 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?
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 has a molecular weight of 873.06 g/mol, XLogP of 4.69, 23 rotatable bonds, 5 hydrogen bond donors, and 9 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-sulfinopropyl)acridin-10-ium-9-carbonyl]oxybenzoyl]amino]methyl]-methyl-(3-sulfopropyl)azanium is sourced from PubChem (CID 163574345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).