[6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate

C98H136BrN6O23+ — CID 161047350

About [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate

[6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate (PubChem CID 161047350) has the molecular formula C98H136BrN6O23+ and a molecular weight of 1846.09 g/mol. Its IUPAC name is [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 161047350
• Molecular Formula: C98H136BrN6O23+
• Molecular Weight: 1846.09 g/mol
• Exact Mass: 1843.88
• IUPAC Name: [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate
• SMILES: CC1C(COC(=O)c2ccccc2)OC(OCCBr)C(C)C1C.CC1C(COC(=O)c2ccccc2)OC(OCCNCc2ccc(NC(=O)OC(C)(C)C)cc2)C(C)C1C.C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)Nc3ccc(CNCCOC4OC(CO)C(O)C(O)C4O)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.OCC1OC(O)C(O)C(O)C1O
• InChI: InChI=1S/C44H56N4O7.C30H42N2O6.C18H25BrO4.C6H12O6/c1-43(2)31-13-6-8-15-33(31)47(5)36(43)17-12-18-37-44(3,4)32-14-7-9-16-34(32)48(37)25-11-10-19-38(50)46-30-22-20-29(21-23-30)27-45-24-26-54-42-41(53)40(52)39(51)35(28-49)55-42;1-20-21(2)26(19-36-27(33)24-10-8-7-9-11-24)37-28(22(20)3)35-17-16-31-18-23-12-14-25(15-13-23)32-29(34)38-30(4,5)6;1-12-13(2)16(23-18(14(12)3)21-10-9-19)11-22-17(20)15-7-5-4-6-8-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h6-9,12-18,20-23,35,39-42,45,49,51-53H,10-11,19,24-28H2,1-5H3;7-15,20-22,26,28,31H,16-19H2,1-6H3,(H,32,34);4-8,12-14,16,18H,9-11H2,1-3H3;2-11H,1H2/p+1
• InChIKey: UBRBCGIMNWTRNM-UHFFFAOYSA-O
• XLogP: 10.94
• TPSA: 397.02 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1846.09
LogP ≤ 5	10.94
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate (CID 161047350) is [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate is CC1C(COC(=O)c2ccccc2)OC(OCCBr)C(C)C1C.CC1C(COC(=O)c2ccccc2)OC(OCCNCc2ccc(NC(=O)OC(C)(C)C)cc2)C(C)C1C.C[N+]1=C(/C=C/C=C2/N(CCCCC(=O)Nc3ccc(CNCCOC4OC(CO)C(O)C(O)C4O)cc3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.OCC1OC(O)C(O)C(O)C1O.

What is the InChIKey of [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate?

The InChIKey is UBRBCGIMNWTRNM-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H56N4O7.C30H42N2O6.C18H25BrO4.C6H12O6/c1-43(2)31-13-6-8-15-33(31)47(5)36(43)17-12-18-37-44(3,4)32-14-7-9-16-34(32)48(37)25-11-10-19-38(50)46-30-22-20-29(21-23-30)27-45-24-26-54-42-41(53)40(52)39(51)35(28-49)55-42;1-20-21(2)26(19-36-27(33)24-10-8-7-9-11-24)37-28(22(20)3)35-17-16-31-18-23-12-14-25(15-13-23)32-29(34)38-30(4,5)6;1-12-13(2)16(23-18(14(12)3)21-10-9-19)11-22-17(20)15-7-5-4-6-8-15;7-1-2-3(8)4(9)5(10)6(11)12-2/h6-9,12-18,20-23,35,39-42,45,49,51-53H,10-11,19,24-28H2,1-5H3;7-15,20-22,26,28,31H,16-19H2,1-6H3,(H,32,34);4-8,12-14,16,18H,9-11H2,1-3H3;2-11H,1H2/p+1.

What are the key properties of [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate?

[6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1846.09 g/mol, XLogP of 10.94, 32 rotatable bonds, 13 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [6-(2-bromoethoxy)-3,4,5-trimethyloxan-2-yl]methyl benzoate;5-[(2E)-3,3-dimethyl-2-[(E)-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indol-1-yl]-N-[4-[[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]methyl]phenyl]pentanamide;6-(hydroxymethyl)oxane-2,3,4,5-tetrol;[3,4,5-trimethyl-6-[2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]ethoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 161047350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).