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

C60H69N6O2S2+ — CID 89199910

IUPAC2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide
SMILESCCn1c2c(c3cc(/C=C/CC(C)(C)c4cc(C(=O)NCCSSCCNC(=O)c5ccc6c(c5)C(C)(C)C(/C=C/c5ccc7c(c5)c5c(n7CC)CCC=C5)=[N+]6C)ccc4NC)ccc31)C=CCC2
InChIInChI=1S/C60H68N6O2S2/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/h11-12,15-18,21-30,36-39H,9-10,13-14,19-20,31-35H2,1-8H3,(H2-,61,62,63,67,68)/p+1/b16-15+
InChIKeyVIGGQDKQYOWRRO-FOCLMDBBSA-O
MW970.39 g/mol
LogP13.24
Rot. Bonds18

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

2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide (PubChem CID 89199910) has the molecular formula C60H69N6O2S2+ and a molecular weight of 970.39 g/mol. Its IUPAC name is 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide.

Molecular Properties

Compound Name2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide
PubChem CID89199910
Molecular FormulaC60H69N6O2S2+
Molecular Weight970.39 g/mol
Exact Mass969.49
IUPAC Name2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide
SMILESCCn1c2c(c3cc(/C=C/CC(C)(C)c4cc(C(=O)NCCSSCCNC(=O)c5ccc6c(c5)C(C)(C)C(/C=C/c5ccc7c(c5)c5c(n7CC)CCC=C5)=[N+]6C)ccc4NC)ccc31)C=CCC2
InChIInChI=1S/C60H68N6O2S2/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/h11-12,15-18,21-30,36-39H,9-10,13-14,19-20,31-35H2,1-8H3,(H2-,61,62,63,67,68)/p+1/b16-15+
InChIKeyVIGGQDKQYOWRRO-FOCLMDBBSA-O
XLogP13.24
TPSA83.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500970.39
LogP ≤ 513.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?
The IUPAC name of 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide (CID 89199910) is 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide.
What is the SMILES notation for 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?
The canonical SMILES for 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide is CCn1c2c(c3cc(/C=C/CC(C)(C)c4cc(C(=O)NCCSSCCNC(=O)c5ccc6c(c5)C(C)(C)C(/C=C/c5ccc7c(c5)c5c(n7CC)CCC=C5)=[N+]6C)ccc4NC)ccc31)C=CCC2.
What is the InChIKey of 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?
The InChIKey is VIGGQDKQYOWRRO-FOCLMDBBSA-O. The full InChI is InChI=1S/C60H68N6O2S2/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/h11-12,15-18,21-30,36-39H,9-10,13-14,19-20,31-35H2,1-8H3,(H2-,61,62,63,67,68)/p+1/b16-15+.
What are the key properties of 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide?
2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide has a molecular weight of 970.39 g/mol, XLogP of 13.24, 18 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(9-ethyl-7,8-dihydrocarbazol-3-yl)ethenyl]-N-[2-[2-[[3-[(E)-5-(9-ethyl-7,8-dihydrocarbazol-3-yl)-2-methylpent-4-en-2-yl]-4-(methylamino)benzoyl]amino]ethyldisulfanyl]ethyl]-1,3,3-trimethylindol-1-ium-5-carboxamide is sourced from PubChem (CID 89199910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).