N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate

C36H39N7OS2 — CID 72720828

About N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate

N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate (PubChem CID 72720828) has the molecular formula C36H39N7OS2 and a molecular weight of 649.89 g/mol. Its IUPAC name is N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate.

Molecular Properties

• Compound Name: N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate
• PubChem CID: 72720828
• Molecular Formula: C36H39N7OS2
• Molecular Weight: 649.89 g/mol
• Exact Mass: 649.27
• IUPAC Name: N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate
• SMILES: CN1/C(=C/c2cc(/C=C3/Sc4ccccc4N3CCCCC/C([O-])=N/CCN=C(N)N)[n+](C)c3ccccc23)Sc2ccccc21
• InChI: InChI=1S/C36H39N7OS2/c1-41-26(22-25(27-12-5-6-13-28(27)41)23-34-42(2)29-14-7-9-16-31(29)45-34)24-35-43(30-15-8-10-17-32(30)46-35)21-11-3-4-18-33(44)39-19-20-40-36(37)38/h5-10,12-17,22-24H,3-4,11,18-21H2,1-2H3,(H4-,37,38,39,40,44)
• InChIKey: STNUMLWOKDMZEW-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 110.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.89
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate?

The IUPAC name of N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate (CID 72720828) is N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate.

What is the SMILES notation for N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate?

The canonical SMILES for N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate is CN1/C(=C/c2cc(/C=C3/Sc4ccccc4N3CCCCC/C([O-])=N/CCN=C(N)N)[n+](C)c3ccccc23)Sc2ccccc21.

What is the InChIKey of N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate?

The InChIKey is STNUMLWOKDMZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N7OS2/c1-41-26(22-25(27-12-5-6-13-28(27)41)23-34-42(2)29-14-7-9-16-31(29)45-34)24-35-43(30-15-8-10-17-32(30)46-35)21-11-3-4-18-33(44)39-19-20-40-36(37)38/h5-10,12-17,22-24H,3-4,11,18-21H2,1-2H3,(H4-,37,38,39,40,44).

What are the key properties of N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate?

N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate has a molecular weight of 649.89 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diaminomethylideneamino)ethyl]-6-[(2E)-2-[[1-methyl-4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]hexanimidate is sourced from PubChem (CID 72720828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).