(2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate

C39H46BrN4O14S4-3 — CID 58601963

About (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate

(2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate (PubChem CID 58601963) has the molecular formula C39H46BrN4O14S4-3 and a molecular weight of 1002.98 g/mol. Its IUPAC name is (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate.

Molecular Properties

• Compound Name: (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
• PubChem CID: 58601963
• Molecular Formula: C39H46BrN4O14S4-3
• Molecular Weight: 1002.98 g/mol
• Exact Mass: 1001.11
• IUPAC Name: (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate
• SMILES: CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCC(=O)NCCCNC(=O)CBr)=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21
• InChI: InChI=1S/C39H49BrN4O14S4/c1-38(2)30-24-28(61(53,54)55)13-15-32(30)43(20-22-59(47,48)49)34(38)10-5-8-27(12-17-36(45)41-18-7-19-42-37(46)26-40)9-6-11-35-39(3,4)31-25-29(62(56,57)58)14-16-33(31)44(35)21-23-60(50,51)52/h5-6,8-11,13-16,24-25H,7,12,17-23,26H2,1-4H3,(H5-,41,42,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p-3
• InChIKey: HWWUHIALMQNQAD-UHFFFAOYSA-K
• XLogP: 2.48
• TPSA: 293.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.98
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The IUPAC name of (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate (CID 58601963) is (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate.

What is the SMILES notation for (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The canonical SMILES for (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate is CC1(C)C(/C=C/C=C(/C=C/C=C2/N(CCS(=O)(=O)[O-])c3ccc(S(=O)(=O)[O-])cc3C2(C)C)CCC(=O)NCCCNC(=O)CBr)=[N+](CCS(=O)(=O)[O-])c2ccc(S(=O)(=O)[O-])cc21.

What is the InChIKey of (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

The InChIKey is HWWUHIALMQNQAD-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H49BrN4O14S4/c1-38(2)30-24-28(61(53,54)55)13-15-32(30)43(20-22-59(47,48)49)34(38)10-5-8-27(12-17-36(45)41-18-7-19-42-37(46)26-40)9-6-11-35-39(3,4)31-25-29(62(56,57)58)14-16-33(31)44(35)21-23-60(50,51)52/h5-6,8-11,13-16,24-25H,7,12,17-23,26H2,1-4H3,(H5-,41,42,45,46,47,48,49,50,51,52,53,54,55,56,57,58)/p-3.

What are the key properties of (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate?

(2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate has a molecular weight of 1002.98 g/mol, XLogP of 2.48, 20 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2E,4E,6E)-4-[3-[3-[(2-bromoacetyl)amino]propylamino]-3-oxopropyl]-7-[3,3-dimethyl-5-sulfonato-1-(2-sulfonatoethyl)indol-1-ium-2-yl]hepta-2,4,6-trienylidene]-3,3-dimethyl-1-(2-sulfonatoethyl)indole-5-sulfonate is sourced from PubChem (CID 58601963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).