ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate

C34H37N3O7S3 — CID 90971714

About ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate

ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate (PubChem CID 90971714) has the molecular formula C34H37N3O7S3 and a molecular weight of 695.88 g/mol. Its IUPAC name is ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate.

Molecular Properties

• Compound Name: ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
• PubChem CID: 90971714
• Molecular Formula: C34H37N3O7S3
• Molecular Weight: 695.88 g/mol
• Exact Mass: 695.18
• IUPAC Name: ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate
• SMILES: C=C.CCN(C)CC.O=S(=O)([O-])C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CS(=O)(=O)O)sc2ccc3ccccc3c21
• InChI: InChI=1S/C27H20N2O7S3.C5H13N.C2H4/c30-38(31,32)16-28-22-14-20(18-6-2-1-3-7-18)10-12-23(22)36-25(28)15-26-29(17-39(33,34)35)27-21-9-5-4-8-19(21)11-13-24(27)37-26;1-4-6(3)5-2;1-2/h1-15H,16-17H2,(H-,30,31,32,33,34,35);4-5H2,1-3H3;1-2H2
• InChIKey: VXSVSQYIHLCFEI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 131.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.88
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

The IUPAC name of ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate (CID 90971714) is ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate.

What is the SMILES notation for ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

The canonical SMILES for ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate is C=C.CCN(C)CC.O=S(=O)([O-])C[n+]1c(C=C2Oc3ccc(-c4ccccc4)cc3N2CS(=O)(=O)O)sc2ccc3ccccc3c21.

What is the InChIKey of ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

The InChIKey is VXSVSQYIHLCFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O7S3.C5H13N.C2H4/c30-38(31,32)16-28-22-14-20(18-6-2-1-3-7-18)10-12-23(22)36-25(28)15-26-29(17-39(33,34)35)27-21-9-5-4-8-19(21)11-13-24(27)37-26;1-4-6(3)5-2;1-2/h1-15H,16-17H2,(H-,30,31,32,33,34,35);4-5H2,1-3H3;1-2H2.

What are the key properties of ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate?

ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate has a molecular weight of 695.88 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethene;N-ethyl-N-methylethanamine;[2-[[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]benzo[e][1,3]benzothiazol-1-ium-1-yl]methanesulfonate is sourced from PubChem (CID 90971714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).