N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

C36H39N3O8S2 — CID 91341619

About N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate

N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (PubChem CID 91341619) has the molecular formula C36H39N3O8S2 and a molecular weight of 705.86 g/mol. Its IUPAC name is N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

Molecular Properties

• Compound Name: N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
• PubChem CID: 91341619
• Molecular Formula: C36H39N3O8S2
• Molecular Weight: 705.86 g/mol
• Exact Mass: 705.22
• IUPAC Name: N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate
• SMILES: CCNCC.O=S(=O)([O-])C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21
• InChI: InChI=1S/C32H28N2O8S2.C4H11N/c35-43(36,37)18-8-7-17-33-27-19-25(23-9-3-1-4-10-23)13-15-29(27)41-31(33)21-32-34(22-44(38,39)40)28-20-26(14-16-30(28)42-32)24-11-5-2-6-12-24;1-3-5-4-2/h1-6,9-16,19-21H,7-8,17-18,22H2,(H-,35,36,37,38,39,40);5H,3-4H2,1-2H3
• InChIKey: UEDAJFWOJWQZQG-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 153.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.86
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The IUPAC name of N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate (CID 91341619) is N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate.

What is the SMILES notation for N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The canonical SMILES for N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is CCNCC.O=S(=O)([O-])C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CCCCS(=O)(=O)O)oc2ccc(-c3ccccc3)cc21.

What is the InChIKey of N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

The InChIKey is UEDAJFWOJWQZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O8S2.C4H11N/c35-43(36,37)18-8-7-17-33-27-19-25(23-9-3-1-4-10-23)13-15-29(27)41-31(33)21-32-34(22-44(38,39)40)28-20-26(14-16-30(28)42-32)24-11-5-2-6-12-24;1-3-5-4-2/h1-6,9-16,19-21H,7-8,17-18,22H2,(H-,35,36,37,38,39,40);5H,3-4H2,1-2H3.

What are the key properties of N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate?

N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate has a molecular weight of 705.86 g/mol, XLogP of 6.04, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylethanamine;[5-phenyl-2-[[5-phenyl-3-(4-sulfobutyl)-1,3-benzoxazol-2-ylidene]methyl]-1,3-benzoxazol-3-ium-3-yl]methanesulfonate is sourced from PubChem (CID 91341619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).