4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide

C71H81N10O6+ — CID 132820066

About 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide

4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide (PubChem CID 132820066) has the molecular formula C71H81N10O6+ and a molecular weight of 1170.49 g/mol. Its IUPAC name is 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide.

Molecular Properties

• Compound Name: 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
• PubChem CID: 132820066
• Molecular Formula: C71H81N10O6+
• Molecular Weight: 1170.49 g/mol
• Exact Mass: 1169.63
• IUPAC Name: 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide
• SMILES: C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOc3cc(C(=O)Nc4cc(OCCC5CCCN5)c5ccccc5n4)nc(C(=O)Nc4cc(OCCC5CCCN5)c5ccccc5n4)c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C71H80N10O6/c1-70(2)53-26-13-17-30-59(53)80(5)63(70)32-8-6-9-33-64-71(3,4)54-27-14-18-31-60(54)81(64)40-19-7-10-34-67(82)74-39-43-85-50-44-57(68(83)78-65-46-61(51-24-11-15-28-55(51)76-65)86-41-35-48-22-20-37-72-48)75-58(45-50)69(84)79-66-47-62(52-25-12-16-29-56(52)77-66)87-42-36-49-23-21-38-73-49/h6,8-9,11-18,24-33,44-49,72-73H,7,10,19-23,34-43H2,1-5H3,(H2-,74,76,77,78,79,82,83,84)/p+1
• InChIKey: OHOJXXZWZAXCPC-UHFFFAOYSA-O
• XLogP: 12.28
• TPSA: 183.97 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1170.49
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?

The IUPAC name of 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide (CID 132820066) is 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide.

What is the SMILES notation for 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?

The canonical SMILES for 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide is C[N+]1=C(C=CC=CC=C2N(CCCCCC(=O)NCCOc3cc(C(=O)Nc4cc(OCCC5CCCN5)c5ccccc5n4)nc(C(=O)Nc4cc(OCCC5CCCN5)c5ccccc5n4)c3)c3ccccc3C2(C)C)C(C)(C)c2ccccc21.

What is the InChIKey of 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?

The InChIKey is OHOJXXZWZAXCPC-UHFFFAOYSA-O. The full InChI is InChI=1S/C71H80N10O6/c1-70(2)53-26-13-17-30-59(53)80(5)63(70)32-8-6-9-33-64-71(3,4)54-27-14-18-31-60(54)81(64)40-19-7-10-34-67(82)74-39-43-85-50-44-57(68(83)78-65-46-61(51-24-11-15-28-55(51)76-65)86-41-35-48-22-20-37-72-48)75-58(45-50)69(84)79-66-47-62(52-25-12-16-29-56(52)77-66)87-42-36-49-23-21-38-73-49/h6,8-9,11-18,24-33,44-49,72-73H,7,10,19-23,34-43H2,1-5H3,(H2-,74,76,77,78,79,82,83,84)/p+1.

What are the key properties of 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide?

4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide has a molecular weight of 1170.49 g/mol, XLogP of 12.28, 25 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[6-[3,3-dimethyl-2-[5-(1,3,3-trimethylindol-1-ium-2-yl)penta-2,4-dienylidene]indol-1-yl]hexanoylamino]ethoxy]-2-N,6-N-bis[4-(2-pyrrolidin-2-ylethoxy)quinolin-2-yl]pyridine-2,6-dicarboxamide is sourced from PubChem (CID 132820066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).