2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

C68H87N13O11+2 — CID 165038243

About 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium

2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (PubChem CID 165038243) has the molecular formula C68H87N13O11+2 and a molecular weight of 1262.52 g/mol. Its IUPAC name is 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• PubChem CID: 165038243
• Molecular Formula: C68H87N13O11+2
• Molecular Weight: 1262.52 g/mol
• Exact Mass: 1261.66
• IUPAC Name: 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
• SMILES: CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.[N-]=[N+]=NCCOCCOCCOCCN
• InChI: InChI=1S/C32H40N6O4.C28H28N3O4.C8H18N4O3/c1-37(2)29-13-9-26(10-14-29)31(27-11-15-30(16-12-27)38(3)4)25-5-7-28(8-6-25)32(39)34-17-19-40-21-23-42-24-22-41-20-18-35-36-33;1-29(2)23-13-9-20(10-14-23)27(21-11-15-24(16-12-21)30(3)4)19-5-7-22(8-6-19)28(34)35-31-25(32)17-18-26(31)33;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10/h5-16H,17-24H2,1-4H3;5-16H,17-18H2,1-4H3;1-9H2/q;+1;/p+1
• InChIKey: NSIMUYQFNOFRMK-UHFFFAOYSA-O
• XLogP: 8.40
• TPSA: 284.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 32
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1262.52
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The IUPAC name of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium (CID 165038243) is 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium.

What is the SMILES notation for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The canonical SMILES for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)NCCOCCOCCOCCN=[N+]=[N-])cc2)cc1.CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(C(=O)ON3C(=O)CCC3=O)cc2)cc1.[N-]=[N+]=NCCOCCOCCOCCN.

What is the InChIKey of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

The InChIKey is NSIMUYQFNOFRMK-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N6O4.C28H28N3O4.C8H18N4O3/c1-37(2)29-13-9-26(10-14-29)31(27-11-15-30(16-12-27)38(3)4)25-5-7-28(8-6-25)32(39)34-17-19-40-21-23-42-24-22-41-20-18-35-36-33;1-29(2)23-13-9-20(10-14-23)27(21-11-15-24(16-12-21)30(3)4)19-5-7-22(8-6-19)28(34)35-31-25(32)17-18-26(31)33;9-1-3-13-5-7-15-8-6-14-4-2-11-12-10/h5-16H,17-24H2,1-4H3;5-16H,17-18H2,1-4H3;1-9H2/q;+1;/p+1.

What are the key properties of 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium?

2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium has a molecular weight of 1262.52 g/mol, XLogP of 8.40, 32 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethanamine;[4-[[4-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethylcarbamoyl]phenyl]-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;[4-[[4-(dimethylamino)phenyl]-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium is sourced from PubChem (CID 165038243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).