(2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate

C121H193N5O38S2 — CID 174098783

About (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate

(2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate (PubChem CID 174098783) has the molecular formula C121H193N5O38S2 and a molecular weight of 2390.01 g/mol. Its IUPAC name is (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate.

Molecular Properties

• Compound Name: (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate
• PubChem CID: 174098783
• Molecular Formula: C121H193N5O38S2
• Molecular Weight: 2390.01 g/mol
• Exact Mass: 2388.28
• IUPAC Name: (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate
• SMILES: CCCCCCN1/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)-c2ccc(C)cc2C4(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)(C)c2cc3c(cc21)C(CCC(C)=O)(CCC(=O)NCCOCCOCCOCCOCCOCCOC)c1cc(S(=O)(=O)[O-])ccc1-3
• InChI: InChI=1S/C121H193N5O38S2/c1-11-12-13-17-36-125-111-96-107-104(102-24-22-100(166(134,135)136)93-106(102)120(107,29-25-99(3)127)30-26-115(128)122-33-38-140-47-50-146-59-62-152-68-65-149-56-53-143-44-41-137-8)95-109(111)118(4,5)113(125)19-15-14-16-20-114-119(6,7)110-94-103-101-23-21-98(2)92-105(101)121(108(103)97-112(110)126(114)37-18-91-165(131,132)133,31-27-116(129)123-34-39-141-48-51-147-60-63-153-71-73-157-79-81-161-87-89-163-85-83-159-77-75-155-69-66-150-57-54-144-45-42-138-9)32-28-117(130)124-35-40-142-49-52-148-61-64-154-72-74-158-80-82-162-88-90-164-86-84-160-78-76-156-70-67-151-58-55-145-46-43-139-10/h14-16,19-24,92-97H,11-13,17-18,25-91H2,1-10H3,(H4-,122,123,124,128,129,130,131,132,133,134,135,136)
• InChIKey: BJGDGNSSWUDSFO-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 480.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 38
• Rotatable Bonds: 109
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2390.01
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	38

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 (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate?

The IUPAC name of (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate (CID 174098783) is (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate.

What is the SMILES notation for (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate?

The canonical SMILES for (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate is CCCCCCN1/C(=C\C=C\C=C\C2=[N+](CCCS(=O)(=O)O)c3cc4c(cc3C2(C)C)-c2ccc(C)cc2C4(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOC)C(C)(C)c2cc3c(cc21)C(CCC(C)=O)(CCC(=O)NCCOCCOCCOCCOCCOCCOC)c1cc(S(=O)(=O)[O-])ccc1-3.

What is the InChIKey of (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate?

The InChIKey is BJGDGNSSWUDSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C121H193N5O38S2/c1-11-12-13-17-36-125-111-96-107-104(102-24-22-100(166(134,135)136)93-106(102)120(107,29-25-99(3)127)30-26-115(128)122-33-38-140-47-50-146-59-62-152-68-65-149-56-53-143-44-41-137-8)95-109(111)118(4,5)113(125)19-15-14-16-20-114-119(6,7)110-94-103-101-23-21-98(2)92-105(101)121(108(103)97-112(110)126(114)37-18-91-165(131,132)133,31-27-116(129)123-34-39-141-48-51-147-60-63-153-71-73-157-79-81-161-87-89-163-85-83-159-77-75-155-69-66-150-57-54-144-45-42-138-9)32-28-117(130)124-35-40-142-49-52-148-61-64-154-72-74-158-80-82-162-88-90-164-86-84-160-78-76-156-70-67-151-58-55-145-46-43-139-10/h14-16,19-24,92-97H,11-13,17-18,25-91H2,1-10H3,(H4-,122,123,124,128,129,130,131,132,133,134,135,136).

What are the key properties of (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate?

(2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate has a molecular weight of 2390.01 g/mol, XLogP of 10.87, 109 rotatable bonds, 4 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E,4E)-5-[9,9-bis[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3,7-trimethyl-1-(3-sulfopropyl)indeno[1,2-f]indol-1-ium-2-yl]penta-2,4-dienylidene]-1-hexyl-9-[3-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-3,3-dimethyl-9-(3-oxobutyl)indeno[1,2-f]indole-7-sulfonate is sourced from PubChem (CID 174098783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).