2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

C42H48N10O2 — CID 123258828

About 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one

2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (PubChem CID 123258828) has the molecular formula C42H48N10O2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

Molecular Properties

• Compound Name: 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• PubChem CID: 123258828
• Molecular Formula: C42H48N10O2
• Molecular Weight: 724.91 g/mol
• Exact Mass: 724.40
• IUPAC Name: 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one
• SMILES: [H]/N=N/C(C/N=C/Cn1cc(CN2C(=O)c3ccccc3C23c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc23)nn1)CN(CC#C)CC#C
• InChI: InChI=1S/C42H48N10O2/c1-7-22-48(23-8-2)28-31(45-43)27-44-21-24-51-29-32(46-47-51)30-52-41(53)35-15-13-14-16-36(35)42(52)37-19-17-33(49(9-3)10-4)25-39(37)54-40-26-34(18-20-38(40)42)50(11-5)12-6/h1-2,13-21,25-26,29,31,43H,9-12,22-24,27-28,30H2,3-6H3/b44-21+,45-43+
• InChIKey: LTPGRZYPDHUPLY-GPLBVAJLSA-N
• XLogP: 6.06
• TPSA: 118.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	724.91
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The IUPAC name of 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one (CID 123258828) is 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one.

What is the SMILES notation for 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The canonical SMILES for 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is [H]/N=N/C(C/N=C/Cn1cc(CN2C(=O)c3ccccc3C23c2ccc(N(CC)CC)cc2Oc2cc(N(CC)CC)ccc23)nn1)CN(CC#C)CC#C.

What is the InChIKey of 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

The InChIKey is LTPGRZYPDHUPLY-GPLBVAJLSA-N. The full InChI is InChI=1S/C42H48N10O2/c1-7-22-48(23-8-2)28-31(45-43)27-44-21-24-51-29-32(46-47-51)30-52-41(53)35-15-13-14-16-36(35)42(52)37-19-17-33(49(9-3)10-4)25-39(37)54-40-26-34(18-20-38(40)42)50(11-5)12-6/h1-2,13-21,25-26,29,31,43H,9-12,22-24,27-28,30H2,3-6H3/b44-21+,45-43+.

What are the key properties of 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one?

2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one has a molecular weight of 724.91 g/mol, XLogP of 6.06, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[2-[3-[bis(prop-2-ynyl)amino]-2-diazenylpropyl]iminoethyl]triazol-4-yl]methyl]-3',6'-bis(diethylamino)spiro[isoindole-3,9'-xanthene]-1-one is sourced from PubChem (CID 123258828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).