2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium

C29H44N5O4+ — CID 143157128

About 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium

2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium (PubChem CID 143157128) has the molecular formula C29H44N5O4+ and a molecular weight of 526.70 g/mol. Its IUPAC name is 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium
• PubChem CID: 143157128
• Molecular Formula: C29H44N5O4+
• Molecular Weight: 526.70 g/mol
• Exact Mass: 526.34
• IUPAC Name: 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium
• SMILES: CCN=C(N)N.COC(=O)C1=C(COc2cccc3c(CC[NH+](C)C)cccc23)C(C)C2C(C(C)O)CN12
• InChI: InChI=1S/C26H34N2O4.C3H9N3/c1-16-22(25(26(30)31-5)28-14-21(17(2)29)24(16)28)15-32-23-11-7-9-19-18(12-13-27(3)4)8-6-10-20(19)23;1-2-6-3(4)5/h6-11,16-17,21,24,29H,12-15H2,1-5H3;2H2,1H3,(H4,4,5,6)/p+1
• InChIKey: WXSMEVVCCIQOSQ-UHFFFAOYSA-O
• XLogP: 0.94
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.70
LogP ≤ 5	0.94
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium (CID 143157128) is 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium is CCN=C(N)N.COC(=O)C1=C(COc2cccc3c(CC[NH+](C)C)cccc23)C(C)C2C(C(C)O)CN12.

What is the InChIKey of 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium?

The InChIKey is WXSMEVVCCIQOSQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H34N2O4.C3H9N3/c1-16-22(25(26(30)31-5)28-14-21(17(2)29)24(16)28)15-32-23-11-7-9-19-18(12-13-27(3)4)8-6-10-20(19)23;1-2-6-3(4)5/h6-11,16-17,21,24,29H,12-15H2,1-5H3;2H2,1H3,(H4,4,5,6)/p+1.

What are the key properties of 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium?

2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium has a molecular weight of 526.70 g/mol, XLogP of 0.94, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylguanidine;2-[5-[[6-(1-hydroxyethyl)-2-methoxycarbonyl-4-methyl-1-azabicyclo[3.2.0]hept-2-en-3-yl]methoxy]naphthalen-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 143157128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).