[amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium

C37H29ClN6O7+2 — CID 20775256

About [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium

[amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium (PubChem CID 20775256) has the molecular formula C37H29ClN6O7+2 and a molecular weight of 705.13 g/mol. Its IUPAC name is [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium.

Molecular Properties

• Compound Name: [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium
• PubChem CID: 20775256
• Molecular Formula: C37H29ClN6O7+2
• Molecular Weight: 705.13 g/mol
• Exact Mass: 704.18
• IUPAC Name: [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium
• SMILES: NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc3c(c2)Oc2cc(OC(=O)c4ccc(NC(N)=[NH2+])cc4)ccc2C32OC(=O)c3cc(CCl)ccc32)cc1
• InChI: InChI=1S/C37H27ClN6O7/c38-18-19-1-12-27-26(15-19)34(47)51-37(27)28-13-10-24(48-32(45)20-2-6-22(7-3-20)43-35(39)40)16-30(28)50-31-17-25(11-14-29(31)37)49-33(46)21-4-8-23(9-5-21)44-36(41)42/h1-17H,18H2,(H4,39,40,43)(H4,41,42,44)/p+2
• InChIKey: QZQKXDVLCGEFHH-UHFFFAOYSA-P
• XLogP: 2.40
• TPSA: 215.41 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.13
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium?

The IUPAC name of [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium (CID 20775256) is [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium.

What is the SMILES notation for [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium?

The canonical SMILES for [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium is NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc3c(c2)Oc2cc(OC(=O)c4ccc(NC(N)=[NH2+])cc4)ccc2C32OC(=O)c3cc(CCl)ccc32)cc1.

What is the InChIKey of [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium?

The InChIKey is QZQKXDVLCGEFHH-UHFFFAOYSA-P. The full InChI is InChI=1S/C37H27ClN6O7/c38-18-19-1-12-27-26(15-19)34(47)51-37(27)28-13-10-24(48-32(45)20-2-6-22(7-3-20)43-35(39)40)16-30(28)50-31-17-25(11-14-29(31)37)49-33(46)21-4-8-23(9-5-21)44-36(41)42/h1-17H,18H2,(H4,39,40,43)(H4,41,42,44)/p+2.

What are the key properties of [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium?

[amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium has a molecular weight of 705.13 g/mol, XLogP of 2.40, 7 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[4-[6'-[4-[[amino(azaniumylidene)methyl]amino]benzoyl]oxy-5-(chloromethyl)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonylanilino]methylidene]azanium is sourced from PubChem (CID 20775256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).