N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide

C60H67N6O2S2+ — CID 89199921

About N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide

N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide (PubChem CID 89199921) has the molecular formula C60H67N6O2S2+ and a molecular weight of 968.37 g/mol. Its IUPAC name is N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide
• PubChem CID: 89199921
• Molecular Formula: C60H67N6O2S2+
• Molecular Weight: 968.37 g/mol
• Exact Mass: 967.48
• IUPAC Name: N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide
• SMILES: CCn1c2c(c3cc(/C=C/C4=[N+](C)c5ccc(C(=O)NCCSSCCNC(=O)c6ccc(NC)c(C(C)(C)C/C=C/c7ccc8c(c7)c7ccccc7n8CC)c6)cc5C4(C)C)ccc31)C=CCC2
• InChI: InChI=1S/C60H66N6O2S2/c1-9-65-51-19-13-11-17-44(51)46-36-40(21-27-53(46)65)16-15-31-59(3,4)48-38-42(24-26-50(48)61-7)57(67)62-32-34-69-70-35-33-63-58(68)43-25-29-55-49(39-43)60(5,6)56(64(55)8)30-23-41-22-28-54-47(37-41)45-18-12-14-20-52(45)66(54)10-2/h11-13,15-19,21-30,36-39H,9-10,14,20,31-35H2,1-8H3,(H2-,61,62,63,67,68)/p+1/b16-15+
• InChIKey: INXWYYVHKIFINY-FOCLMDBBSA-O
• XLogP: 13.43
• TPSA: 83.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.37
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?

The IUPAC name of N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide (CID 89199921) is N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide.

What is the SMILES notation for N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?

The canonical SMILES for N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide is CCn1c2c(c3cc(/C=C/C4=[N+](C)c5ccc(C(=O)NCCSSCCNC(=O)c6ccc(NC)c(C(C)(C)C/C=C/c7ccc8c(c7)c7ccccc7n8CC)c6)cc5C4(C)C)ccc31)C=CCC2.

What is the InChIKey of N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?

The InChIKey is INXWYYVHKIFINY-FOCLMDBBSA-O. The full InChI is InChI=1S/C60H66N6O2S2/c1-9-65-51-19-13-11-17-44(51)46-36-40(21-27-53(46)65)16-15-31-59(3,4)48-38-42(24-26-50(48)61-7)57(67)62-32-34-69-70-35-33-63-58(68)43-25-29-55-49(39-43)60(5,6)56(64(55)8)30-23-41-22-28-54-47(37-41)45-18-12-14-20-52(45)66(54)10-2/h11-13,15-19,21-30,36-39H,9-10,14,20,31-35H2,1-8H3,(H2-,61,62,63,67,68)/p+1/b16-15+.

What are the key properties of N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?

N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide has a molecular weight of 968.37 g/mol, XLogP of 13.43, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[3-[(E)-5-(9-ethylcarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxamide is sourced from PubChem (CID 89199921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).