chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

C54H84ClN2O14+ — CID 160664836

About chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol

chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (PubChem CID 160664836) has the molecular formula C54H84ClN2O14+ and a molecular weight of 1020.72 g/mol. Its IUPAC name is chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

Molecular Properties

• Compound Name: chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
• PubChem CID: 160664836
• Molecular Formula: C54H84ClN2O14+
• Molecular Weight: 1020.72 g/mol
• Exact Mass: 1019.56
• IUPAC Name: chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
• SMILES: CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.COCCOCCOCCOCC(=O)OCCl.COCCOCCOCCOCC(=O)OC[N+]1(C)CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
• InChI: InChI=1S/C27H41NO7.C17H23NO.C10H19ClO6/c1-28(20-35-26(30)19-34-16-15-33-14-13-32-12-11-31-2)10-9-27-8-4-3-5-23(27)25(28)17-21-6-7-22(29)18-24(21)27;1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;1-13-2-3-14-4-5-15-6-7-16-8-10(12)17-9-11/h6-7,18,23,25H,3-5,8-17,19-20H2,1-2H3;5-6,11,14,16,19H,2-4,7-10H2,1H3;2-9H2,1H3/p+1/t23-,25+,27+,28?;14-,16-,17-;/m10./s1
• InChIKey: RMDORQVAFMSEBI-ZMNYRLMHSA-O
• XLogP: 6.29
• TPSA: 170.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.72
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

The IUPAC name of chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol (CID 160664836) is chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol.

What is the SMILES notation for chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

The canonical SMILES for chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is CN1CC[C@@]23CCCC[C@H]2[C@@H]1Cc1ccc(O)cc13.COCCOCCOCCOCC(=O)OCCl.COCCOCCOCCOCC(=O)OC[N+]1(C)CC[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.

What is the InChIKey of chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

The InChIKey is RMDORQVAFMSEBI-ZMNYRLMHSA-O. The full InChI is InChI=1S/C27H41NO7.C17H23NO.C10H19ClO6/c1-28(20-35-26(30)19-34-16-15-33-14-13-32-12-11-31-2)10-9-27-8-4-3-5-23(27)25(28)17-21-6-7-22(29)18-24(21)27;1-18-9-8-17-7-3-2-4-14(17)16(18)10-12-5-6-13(19)11-15(12)17;1-13-2-3-14-4-5-15-6-7-16-8-10(12)17-9-11/h6-7,18,23,25H,3-5,8-17,19-20H2,1-2H3;5-6,11,14,16,19H,2-4,7-10H2,1H3;2-9H2,1H3/p+1/t23-,25+,27+,28?;14-,16-,17-;/m10./s1.

What are the key properties of chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol?

chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol has a molecular weight of 1020.72 g/mol, XLogP of 6.29, 25 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for chloromethyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;[(1S,9S,10S)-4-hydroxy-17-methyl-17-azoniatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]methyl 2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetate;(1S,9S,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol is sourced from PubChem (CID 160664836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).