N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid

C36H44N4O4 — CID 162033016

About N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid

N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid (PubChem CID 162033016) has the molecular formula C36H44N4O4 and a molecular weight of 596.77 g/mol. Its IUPAC name is N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid.

Molecular Properties

• Compound Name: N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
• PubChem CID: 162033016
• Molecular Formula: C36H44N4O4
• Molecular Weight: 596.77 g/mol
• Exact Mass: 596.34
• IUPAC Name: N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid
• SMILES: CCNCC.Cc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(C)nn(C)c1COCCC3
• InChI: InChI=1S/C32H33N3O4.C4H11N/c1-20-14-15-25-24(12-7-18-39-27-13-6-10-22-9-4-5-11-23(22)27)31(32(36)37)35-16-8-17-38-19-26-29(28(20)30(25)35)21(2)33-34(26)3;1-3-5-4-2/h4-6,9-11,13-15H,7-8,12,16-19H2,1-3H3,(H,36,37);5H,3-4H2,1-2H3
• InChIKey: YWGXSYDPJCCDCX-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 90.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.77
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?

The IUPAC name of N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid (CID 162033016) is N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid.

What is the SMILES notation for N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?

The canonical SMILES for N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid is CCNCC.Cc1ccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)n3c2c1-c1c(C)nn(C)c1COCCC3.

What is the InChIKey of N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?

The InChIKey is YWGXSYDPJCCDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4.C4H11N/c1-20-14-15-25-24(12-7-18-39-27-13-6-10-22-9-4-5-11-23(22)27)31(32(36)37)35-16-8-17-38-19-26-29(28(20)30(25)35)21(2)33-34(26)3;1-3-5-4-2/h4-6,9-11,13-15H,7-8,12,16-19H2,1-3H3,(H,36,37);5H,3-4H2,1-2H3.

What are the key properties of N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid?

N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid has a molecular weight of 596.77 g/mol, XLogP of 7.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylethanamine;3,5,18-trimethyl-14-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,12-triazatetracyclo[10.6.1.02,6.015,19]nonadeca-1(18),2(6),3,13,15(19),16-hexaene-13-carboxylic acid is sourced from PubChem (CID 162033016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).