8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium

C64H70N8O4S4+4 — CID 89114293

IUPAC8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium
SMILESCc1c(-c2cc[n+]3c(c2)C(C)(C)c2cc(S(C)(=O)=O)ccc2-3)c2ccccc2n1CCC[n+]1ccn(CCSSCCn2cc[n+](CCCn3c(C)c(-c4cc[n+]5c(c4)C(C)(C)c4cc(S(C)(=O)=O)ccc4-5)c4ccccc43)c2)c1
InChIInChI=1S/C64H70N8O4S4/c1-45-61(47-23-29-71-57-21-19-49(79(7,73)74)41-53(57)63(3,4)59(71)39-47)51-15-9-11-17-55(51)69(45)27-13-25-65-31-33-67(43-65)35-37-77-78-38-36-68-34-32-66(44-68)26-14-28-70-46(2)62(52-16-10-12-18-56(52)70)48-24-30-72-58-22-20-50(80(8,75)76)42-54(58)64(5,6)60(72)40-48/h9-12,15-24,29-34,39-44H,13-14,25-28,35-38H2,1-8H3/q+4
InChIKeyGCAKVQPNYAZSET-UHFFFAOYSA-N
MW1143.58 g/mol
LogP10.63
Rot. Bonds19

About 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium

8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium (PubChem CID 89114293) has the molecular formula C64H70N8O4S4+4 and a molecular weight of 1143.58 g/mol. Its IUPAC name is 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium.

Molecular Properties

Compound Name8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium
PubChem CID89114293
Molecular FormulaC64H70N8O4S4+4
Molecular Weight1143.58 g/mol
Exact Mass1142.44
IUPAC Name8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium
SMILESCc1c(-c2cc[n+]3c(c2)C(C)(C)c2cc(S(C)(=O)=O)ccc2-3)c2ccccc2n1CCC[n+]1ccn(CCSSCCn2cc[n+](CCCn3c(C)c(-c4cc[n+]5c(c4)C(C)(C)c4cc(S(C)(=O)=O)ccc4-5)c4ccccc43)c2)c1
InChIInChI=1S/C64H70N8O4S4/c1-45-61(47-23-29-71-57-21-19-49(79(7,73)74)41-53(57)63(3,4)59(71)39-47)51-15-9-11-17-55(51)69(45)27-13-25-65-31-33-67(43-65)35-37-77-78-38-36-68-34-32-66(44-68)26-14-28-70-46(2)62(52-16-10-12-18-56(52)70)48-24-30-72-58-22-20-50(80(8,75)76)42-54(58)64(5,6)60(72)40-48/h9-12,15-24,29-34,39-44H,13-14,25-28,35-38H2,1-8H3/q+4
InChIKeyGCAKVQPNYAZSET-UHFFFAOYSA-N
XLogP10.63
TPSA103.52 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001143.58
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium?
The IUPAC name of 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium (CID 89114293) is 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium.
What is the SMILES notation for 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium?
The canonical SMILES for 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium is Cc1c(-c2cc[n+]3c(c2)C(C)(C)c2cc(S(C)(=O)=O)ccc2-3)c2ccccc2n1CCC[n+]1ccn(CCSSCCn2cc[n+](CCCn3c(C)c(-c4cc[n+]5c(c4)C(C)(C)c4cc(S(C)(=O)=O)ccc4-5)c4ccccc43)c2)c1.
What is the InChIKey of 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium?
The InChIKey is GCAKVQPNYAZSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H70N8O4S4/c1-45-61(47-23-29-71-57-21-19-49(79(7,73)74)41-53(57)63(3,4)59(71)39-47)51-15-9-11-17-55(51)69(45)27-13-25-65-31-33-67(43-65)35-37-77-78-38-36-68-34-32-66(44-68)26-14-28-70-46(2)62(52-16-10-12-18-56(52)70)48-24-30-72-58-22-20-50(80(8,75)76)42-54(58)64(5,6)60(72)40-48/h9-12,15-24,29-34,39-44H,13-14,25-28,35-38H2,1-8H3/q+4.
What are the key properties of 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium?
8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium has a molecular weight of 1143.58 g/mol, XLogP of 10.63, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[3-[3-[2-[2-[3-[3-[3-(10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium-8-yl)-2-methylindol-1-yl]propyl]imidazol-3-ium-1-yl]ethyldisulfanyl]ethyl]imidazol-1-ium-1-yl]propyl]-2-methylindol-3-yl]-10,10-dimethyl-2-methylsulfonylpyrido[1,2-a]indol-5-ium is sourced from PubChem (CID 89114293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).