2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

C43H49N7O10S3 — CID 171369859

About 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate

2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (PubChem CID 171369859) has the molecular formula C43H49N7O10S3 and a molecular weight of 920.10 g/mol. Its IUPAC name is 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

Molecular Properties

• Compound Name: 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
• PubChem CID: 171369859
• Molecular Formula: C43H49N7O10S3
• Molecular Weight: 920.10 g/mol
• Exact Mass: 919.27
• IUPAC Name: 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate
• SMILES: CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)NCc2ccc(-c3nncnn3)cc2)c2ccc(S(=O)(=O)O)cc21
• InChI: InChI=1S/C43H49N7O10S3/c1-42(2)34-26-32(62(55,56)57)19-21-36(34)49(23-10-6-9-14-40(51)44-28-30-15-17-31(18-16-30)41-47-45-29-46-48-41)38(42)12-7-5-8-13-39-43(3,4)35-27-33(63(58,59)60)20-22-37(35)50(39)24-11-25-61(52,53)54/h5,7-8,12-13,15-22,26-27,29H,6,9-11,14,23-25,28H2,1-4H3,(H3-,44,51,52,53,54,55,56,57,58,59,60)
• InChIKey: TYHSHKVHPUEYMG-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 252.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.10
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The IUPAC name of 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate (CID 171369859) is 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate.

What is the SMILES notation for 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The canonical SMILES for 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is CC1(C)C(=CC=CC=CC2=[N+](CCCS(=O)(=O)O)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)N(CCCCCC(=O)NCc2ccc(-c3nncnn3)cc2)c2ccc(S(=O)(=O)O)cc21.

What is the InChIKey of 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

The InChIKey is TYHSHKVHPUEYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N7O10S3/c1-42(2)34-26-32(62(55,56)57)19-21-36(34)49(23-10-6-9-14-40(51)44-28-30-15-17-31(18-16-30)41-47-45-29-46-48-41)38(42)12-7-5-8-13-39-43(3,4)35-27-33(63(58,59)60)20-22-37(35)50(39)24-11-25-61(52,53)54/h5,7-8,12-13,15-22,26-27,29H,6,9-11,14,23-25,28H2,1-4H3,(H3-,44,51,52,53,54,55,56,57,58,59,60).

What are the key properties of 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate?

2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate has a molecular weight of 920.10 g/mol, XLogP of 5.41, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3,3-dimethyl-1-[6-oxo-6-[[4-(1,2,4,5-tetrazin-3-yl)phenyl]methylamino]hexyl]-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethyl-1-(3-sulfopropyl)indol-1-ium-5-sulfonate is sourced from PubChem (CID 171369859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).