3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine

C28H42ClN3O5 — CID 53302485

About 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine

3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine (PubChem CID 53302485) has the molecular formula C28H42ClN3O5 and a molecular weight of 536.11 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine.

Molecular Properties

• Compound Name: 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
• PubChem CID: 53302485
• Molecular Formula: C28H42ClN3O5
• Molecular Weight: 536.11 g/mol
• Exact Mass: 535.28
• IUPAC Name: 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
• SMILES: CCN(CC)/C(=N\CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)Nc1cccc(Cl)c1
• InChI: InChI=1S/C28H42ClN3O5/c1-6-32(7-2)26(31-21-10-8-9-20(29)17-21)30-15-16-33-24-19(4)23-12-11-18(3)22-13-14-27(5)35-25(34-24)28(22,23)37-36-27/h8-10,17-19,22-25H,6-7,11-16H2,1-5H3,(H,30,31)/t18-,19-,22?,23+,24+,25-,27+,28?/m1/s1
• InChIKey: FCPGJZXAKRJGBL-HAHMPTEHSA-N
• XLogP: 5.67
• TPSA: 73.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.11
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?

The IUPAC name of 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine (CID 53302485) is 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine.

What is the SMILES notation for 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?

The canonical SMILES for 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine is CCN(CC)/C(=N\CCO[C@H]1O[C@@H]2O[C@]3(C)CCC4[C@H](C)CC[C@@H]([C@H]1C)C42OO3)Nc1cccc(Cl)c1.

What is the InChIKey of 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?

The InChIKey is FCPGJZXAKRJGBL-HAHMPTEHSA-N. The full InChI is InChI=1S/C28H42ClN3O5/c1-6-32(7-2)26(31-21-10-8-9-20(29)17-21)30-15-16-33-24-19(4)23-12-11-18(3)22-13-14-27(5)35-25(34-24)28(22,23)37-36-27/h8-10,17-19,22-25H,6-7,11-16H2,1-5H3,(H,30,31)/t18-,19-,22?,23+,24+,25-,27+,28?/m1/s1.

What are the key properties of 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine?

3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine has a molecular weight of 536.11 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chlorophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine is sourced from PubChem (CID 53302485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).