N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline

C51H71N9O7SSi+2 — CID 90880061

About N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline

N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline (PubChem CID 90880061) has the molecular formula C51H71N9O7SSi+2 and a molecular weight of 982.34 g/mol. Its IUPAC name is N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline.

Molecular Properties

• Compound Name: N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline
• PubChem CID: 90880061
• Molecular Formula: C51H71N9O7SSi+2
• Molecular Weight: 982.34 g/mol
• Exact Mass: 981.50
• IUPAC Name: N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline
• SMILES: CCCC[n+]1ccc(-c2nc3ccc(/N=N/c4ccc(N(CCOC)CCOC)cc4)cc3s2)cc1.COCCN(CCOC)c1ccc(/N=N/c2cc[n+](CCC[Si](OC)(OC)OC)cc2)cc1
• InChI: InChI=1S/C28H34N5O2S.C23H37N4O5Si/c1-4-5-14-32-15-12-22(13-16-32)28-29-26-11-8-24(21-27(26)36-28)31-30-23-6-9-25(10-7-23)33(17-19-34-2)18-20-35-3;1-28-18-16-27(17-19-29-2)23-9-7-21(8-10-23)24-25-22-11-14-26(15-12-22)13-6-20-33(30-3,31-4)32-5/h6-13,15-16,21H,4-5,14,17-20H2,1-3H3;7-12,14-15H,6,13,16-20H2,1-5H3/q2*+1
• InChIKey: IZDAMKWUVSRPRM-UHFFFAOYSA-N
• XLogP: 10.32
• TPSA: 141.18 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	982.34
LogP ≤ 5	10.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline?

The IUPAC name of N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline (CID 90880061) is N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline.

What is the SMILES notation for N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline?

The canonical SMILES for N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline is CCCC[n+]1ccc(-c2nc3ccc(/N=N/c4ccc(N(CCOC)CCOC)cc4)cc3s2)cc1.COCCN(CCOC)c1ccc(/N=N/c2cc[n+](CCC[Si](OC)(OC)OC)cc2)cc1.

What is the InChIKey of N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline?

The InChIKey is IZDAMKWUVSRPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N5O2S.C23H37N4O5Si/c1-4-5-14-32-15-12-22(13-16-32)28-29-26-11-8-24(21-27(26)36-28)31-30-23-6-9-25(10-7-23)33(17-19-34-2)18-20-35-3;1-28-18-16-27(17-19-29-2)23-9-7-21(8-10-23)24-25-22-11-14-26(15-12-22)13-6-20-33(30-3,31-4)32-5/h6-13,15-16,21H,4-5,14,17-20H2,1-3H3;7-12,14-15H,6,13,16-20H2,1-5H3/q2*+1.

What are the key properties of N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline?

N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline has a molecular weight of 982.34 g/mol, XLogP of 10.32, 29 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(2-methoxyethyl)-4-[[1-(3-trimethoxysilylpropyl)pyridin-1-ium-4-yl]diazenyl]aniline;4-[[2-(1-butylpyridin-1-ium-4-yl)-1,3-benzothiazol-6-yl]diazenyl]-N,N-bis(2-methoxyethyl)aniline is sourced from PubChem (CID 90880061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).