8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide

C52H50N6O6S4+2 — CID 89202326

IUPAC8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
SMILESCC(=O)n1cc(-c2cc[n+]3c(c2)C(C)(C)c2cc(S(=O)(=O)NCCSSCCNS(=O)(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C(C)=O)c7ccccc67)cc[n+]4-5)ccc2-3)c2ccccc21
InChIInChI=1S/C52H50N6O6S4/c1-33(59)57-31-41(39-11-7-9-13-45(39)57)35-19-23-55-47-17-15-37(29-43(47)51(3,4)49(55)27-35)67(61,62)53-21-25-65-66-26-22-54-68(63,64)38-16-18-48-44(30-38)52(5,6)50-28-36(20-24-56(48)50)42-32-58(34(2)60)46-14-10-8-12-40(42)46/h7-20,23-24,27-32,53-54H,21-22,25-26H2,1-6H3/q+2
InChIKeyAJUABAVJABPVPA-UHFFFAOYSA-N
MW983.28 g/mol
LogP8.72
Rot. Bonds13

About 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide

8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide (PubChem CID 89202326) has the molecular formula C52H50N6O6S4+2 and a molecular weight of 983.28 g/mol. Its IUPAC name is 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide.

Molecular Properties

Compound Name8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
PubChem CID89202326
Molecular FormulaC52H50N6O6S4+2
Molecular Weight983.28 g/mol
Exact Mass982.27
IUPAC Name8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide
SMILESCC(=O)n1cc(-c2cc[n+]3c(c2)C(C)(C)c2cc(S(=O)(=O)NCCSSCCNS(=O)(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C(C)=O)c7ccccc67)cc[n+]4-5)ccc2-3)c2ccccc21
InChIInChI=1S/C52H50N6O6S4/c1-33(59)57-31-41(39-11-7-9-13-45(39)57)35-19-23-55-47-17-15-37(29-43(47)51(3,4)49(55)27-35)67(61,62)53-21-25-65-66-26-22-54-68(63,64)38-16-18-48-44(30-38)52(5,6)50-28-36(20-24-56(48)50)42-32-58(34(2)60)46-14-10-8-12-40(42)46/h7-20,23-24,27-32,53-54H,21-22,25-26H2,1-6H3/q+2
InChIKeyAJUABAVJABPVPA-UHFFFAOYSA-N
XLogP8.72
TPSA144.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.28
LogP ≤ 58.72
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
The IUPAC name of 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide (CID 89202326) is 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide.
What is the SMILES notation for 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
The canonical SMILES for 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide is CC(=O)n1cc(-c2cc[n+]3c(c2)C(C)(C)c2cc(S(=O)(=O)NCCSSCCNS(=O)(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C(C)=O)c7ccccc67)cc[n+]4-5)ccc2-3)c2ccccc21.
What is the InChIKey of 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
The InChIKey is AJUABAVJABPVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H50N6O6S4/c1-33(59)57-31-41(39-11-7-9-13-45(39)57)35-19-23-55-47-17-15-37(29-43(47)51(3,4)49(55)27-35)67(61,62)53-21-25-65-66-26-22-54-68(63,64)38-16-18-48-44(30-38)52(5,6)50-28-36(20-24-56(48)50)42-32-58(34(2)60)46-14-10-8-12-40(42)46/h7-20,23-24,27-32,53-54H,21-22,25-26H2,1-6H3/q+2.
What are the key properties of 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide?
8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide has a molecular weight of 983.28 g/mol, XLogP of 8.72, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-acetylindol-3-yl)-N-[2-[2-[[8-(1-acetylindol-3-yl)-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-yl]sulfonylamino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-sulfonamide is sourced from PubChem (CID 89202326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).