methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate

C26H32N5O2+ — CID 53310862

IUPACmethyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1CCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C26H32N5O2/c1-28(2)21-10-8-19-14-20-9-11-22(29(3)4)16-24(20)31(23(19)15-21)13-7-6-12-30-18-27-17-25(30)26(32)33-5/h8-11,14-18H,6-7,12-13H2,1-5H3/q+1
InChIKeyOBQVUGQGDSPVNT-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.88
Rot. Bonds8

About methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate

methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate (PubChem CID 53310862) has the molecular formula C26H32N5O2+ and a molecular weight of 446.58 g/mol. Its IUPAC name is methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate
PubChem CID53310862
Molecular FormulaC26H32N5O2+
Molecular Weight446.58 g/mol
Exact Mass446.26
IUPAC Namemethyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate
SMILESCOC(=O)c1cncn1CCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21
InChIInChI=1S/C26H32N5O2/c1-28(2)21-10-8-19-14-20-9-11-22(29(3)4)16-24(20)31(23(19)15-21)13-7-6-12-30-18-27-17-25(30)26(32)33-5/h8-11,14-18H,6-7,12-13H2,1-5H3/q+1
InChIKeyOBQVUGQGDSPVNT-UHFFFAOYSA-N
XLogP3.88
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

Ethyl 2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 9926552
Ethyl 11-phenyl-2,4,10,12-tetrazatetracyclo[12.4.0.02,6.08,13]octadeca-1(18),3,5,8,10,12,14,16-octaene-5-carboxylate
CID 45486866
Methyl 8-ethynyl-6-(pyridin-2-yl)-4h-benzo[f]imidazo[1,5-a][1,4]diazepine-3-carboxylate
CID 88286432
1,2-Diphenyl-1H-imidazole-4-carboxylic acid ethyl ester
CID 11098320
Methyl 3-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
CID 89554765
Methyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]imidazole-4-carboxylate
CID 89554767
Methyl 2-[4-(1-quinoxalin-6-ylethyl)piperazin-1-yl]pyrimidine-5-carboxylate
CID 130366463
US11673894, Ex. No. 11
CID 139508836
1H-Imidazole-4-carboxylic acid, 1-(((8-beta)-6-methylergolin-8-yl)methyl)-, ethyl ester
CID 3074672
1H-Imidazole-5-carboxylic acid, 1-(((8-beta)-6-methylergolin-8-yl)methyl)-, ethyl ester
CID 3074673
[4-Amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl quinoxaline-2-carboxylate
CID 9327552
Ethyl 4-cyanoimidazo[1,2-a]quinoline-2-carboxylate
CID 14067504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate?
The IUPAC name of methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate (CID 53310862) is methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate.
What is the SMILES notation for methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate?
The canonical SMILES for methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate is COC(=O)c1cncn1CCCC[n+]1c2cc(N(C)C)ccc2cc2ccc(N(C)C)cc21.
What is the InChIKey of methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate?
The InChIKey is OBQVUGQGDSPVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N5O2/c1-28(2)21-10-8-19-14-20-9-11-22(29(3)4)16-24(20)31(23(19)15-21)13-7-6-12-30-18-27-17-25(30)26(32)33-5/h8-11,14-18H,6-7,12-13H2,1-5H3/q+1.
What are the key properties of methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate?
methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate has a molecular weight of 446.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3,6-bis(dimethylamino)acridin-10-ium-10-yl]butyl]imidazole-4-carboxylate is sourced from PubChem (CID 53310862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).