[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide

C167H201BrN8O30+4 — CID 159150349

About [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide (PubChem CID 159150349) has the molecular formula C167H201BrN8O30+4 and a molecular weight of 2880.37 g/mol. Its IUPAC name is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide.

Molecular Properties

• Compound Name: [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide
• PubChem CID: 159150349
• Molecular Formula: C167H201BrN8O30+4
• Molecular Weight: 2880.37 g/mol
• Exact Mass: 2877.36
• IUPAC Name: [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide
• SMILES: Br.C=CC(=O)OCCCCOC(=O)Oc1ccc(OCOc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1.CCCC1CCC(c2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)CC1.CCCC1CCC(c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)CC1.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2)cc1.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C38H45N2O6.C37H43N2O6.C37H38O14.C31H39N2O3.C24H35N2O.BrH/c1-5-6-7-8-9-10-26-43-33-15-11-30(12-16-33)37(41)45-35-19-20-36(29(2)28-35)46-38(42)31-13-17-34(18-14-31)44-27-25-40-23-21-32(22-24-40)39(3)4;1-4-5-6-7-8-9-27-42-32-14-10-29(11-15-32)36(40)44-34-18-20-35(21-19-34)45-37(41)30-12-16-33(17-13-30)43-28-26-39-24-22-31(23-25-39)38(2)3;1-4-33(38)43-20-6-8-22-45-36(41)50-29-12-10-27(11-13-29)35(40)49-31-18-19-32(26(3)24-31)48-25-47-28-14-16-30(17-15-28)51-37(42)46-23-9-7-21-44-34(39)5-2;1-4-5-24-6-8-25(9-7-24)26-10-16-30(17-11-26)36-31(34)27-12-14-29(15-13-27)35-23-22-33-20-18-28(19-21-33)32(2)3;1-4-5-20-6-8-21(9-7-20)22-10-12-24(13-11-22)27-19-18-26-16-14-23(15-17-26)25(2)3;/h11-24,28H,5-10,25-27H2,1-4H3;10-25H,4-9,26-28H2,1-3H3;4-5,10-19,24H,1-2,6-9,20-23,25H2,3H3;10-21,24-25H,4-9,22-23H2,1-3H3;10-17,20-21H,4-9,18-19H2,1-3H3;1H/q2*+1;;2*+1
• InChIKey: YNEBSCQJWIKEMZ-UHFFFAOYSA-N
• XLogP: 33.76
• TPSA: 383.78 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 72
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2880.37
LogP ≤ 5	33.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide?

The IUPAC name of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide (CID 159150349) is [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide.

What is the SMILES notation for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide?

The canonical SMILES for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide is Br.C=CC(=O)OCCCCOC(=O)Oc1ccc(OCOc2ccc(OC(=O)c3ccc(OC(=O)OCCCCOC(=O)C=C)cc3)cc2C)cc1.CCCC1CCC(c2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)CC1.CCCC1CCC(c2ccc(OCC[n+]3ccc(N(C)C)cc3)cc2)CC1.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)c(C)c2)cc1.CCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCC[n+]4ccc(N(C)C)cc4)cc3)cc2)cc1.

What is the InChIKey of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide?

The InChIKey is YNEBSCQJWIKEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N2O6.C37H43N2O6.C37H38O14.C31H39N2O3.C24H35N2O.BrH/c1-5-6-7-8-9-10-26-43-33-15-11-30(12-16-33)37(41)45-35-19-20-36(29(2)28-35)46-38(42)31-13-17-34(18-14-31)44-27-25-40-23-21-32(22-24-40)39(3)4;1-4-5-6-7-8-9-27-42-32-14-10-29(11-15-32)36(40)44-34-18-20-35(21-19-34)45-37(41)30-12-16-33(17-13-30)43-28-26-39-24-22-31(23-25-39)38(2)3;1-4-33(38)43-20-6-8-22-45-36(41)50-29-12-10-27(11-13-29)35(40)49-31-18-19-32(26(3)24-31)48-25-47-28-14-16-30(17-15-28)51-37(42)46-23-9-7-21-44-34(39)5-2;1-4-5-24-6-8-25(9-7-24)26-10-16-30(17-11-26)36-31(34)27-12-14-29(15-13-27)35-23-22-33-20-18-28(19-21-33)32(2)3;1-4-5-20-6-8-21(9-7-20)22-10-12-24(13-11-22)27-19-18-26-16-14-23(15-17-26)25(2)3;/h11-24,28H,5-10,25-27H2,1-4H3;10-25H,4-9,26-28H2,1-3H3;4-5,10-19,24H,1-2,6-9,20-23,25H2,3H3;10-21,24-25H,4-9,22-23H2,1-3H3;10-17,20-21H,4-9,18-19H2,1-3H3;1H/q2*+1;;2*+1;.

What are the key properties of [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide?

[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide has a molecular weight of 2880.37 g/mol, XLogP of 33.76, 72 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxy-3-methylphenyl] 4-octoxybenzoate;[4-[4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoyl]oxyphenyl] 4-octoxybenzoate;N,N-dimethyl-1-[2-[4-(4-propylcyclohexyl)phenoxy]ethyl]pyridin-1-ium-4-amine;[3-methyl-4-[[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenoxy]methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-(4-propylcyclohexyl)phenyl] 4-[2-[4-(dimethylamino)pyridin-1-ium-1-yl]ethoxy]benzoate;hydrobromide is sourced from PubChem (CID 159150349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).