N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride

C52H50Cl2N6O2S2 — CID 89077752

IUPACN-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride
SMILESCn1cc(-c2cc[n+]3c(c2)C(C)(C)c2cc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C)c7ccccc67)cc[n+]4-5)ccc2-3)c2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C52H48N6O2S2.2ClH/c1-51(2)41-27-35(15-17-45(41)57-23-19-33(29-47(51)57)39-31-55(5)43-13-9-7-11-37(39)43)49(59)53-21-25-61-62-26-22-54-50(60)36-16-18-46-42(28-36)52(3,4)48-30-34(20-24-58(46)48)40-32-56(6)44-14-10-8-12-38(40)44;;/h7-20,23-24,27-32H,21-22,25-26H2,1-6H3;2*1H
InChIKeyWJBKYZZGJZANLA-UHFFFAOYSA-N
MW926.05 g/mol
LogP3.39
Rot. Bonds11

About N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride

N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride (PubChem CID 89077752) has the molecular formula C52H50Cl2N6O2S2 and a molecular weight of 926.05 g/mol. Its IUPAC name is N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride.

Molecular Properties

Compound NameN-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride
PubChem CID89077752
Molecular FormulaC52H50Cl2N6O2S2
Molecular Weight926.05 g/mol
Exact Mass924.28
IUPAC NameN-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride
SMILESCn1cc(-c2cc[n+]3c(c2)C(C)(C)c2cc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C)c7ccccc67)cc[n+]4-5)ccc2-3)c2ccccc21.[Cl-].[Cl-]
InChIInChI=1S/C52H48N6O2S2.2ClH/c1-51(2)41-27-35(15-17-45(41)57-23-19-33(29-47(51)57)39-31-55(5)43-13-9-7-11-37(39)43)49(59)53-21-25-61-62-26-22-54-50(60)36-16-18-46-42(28-36)52(3,4)48-30-34(20-24-58(46)48)40-32-56(6)44-14-10-8-12-38(40)44;;/h7-20,23-24,27-32H,21-22,25-26H2,1-6H3;2*1H
InChIKeyWJBKYZZGJZANLA-UHFFFAOYSA-N
XLogP3.39
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500926.05
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
The IUPAC name of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride (CID 89077752) is N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride.
What is the SMILES notation for N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
The canonical SMILES for N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride is Cn1cc(-c2cc[n+]3c(c2)C(C)(C)c2cc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6cn(C)c7ccccc67)cc[n+]4-5)ccc2-3)c2ccccc21.[Cl-].[Cl-].
What is the InChIKey of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
The InChIKey is WJBKYZZGJZANLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N6O2S2.2ClH/c1-51(2)41-27-35(15-17-45(41)57-23-19-33(29-47(51)57)39-31-55(5)43-13-9-7-11-37(39)43)49(59)53-21-25-61-62-26-22-54-50(60)36-16-18-46-42(28-36)52(3,4)48-30-34(20-24-58(46)48)40-32-56(6)44-14-10-8-12-38(40)44;;/h7-20,23-24,27-32H,21-22,25-26H2,1-6H3;2*1H.
What are the key properties of N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride has a molecular weight of 926.05 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[[10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethyl-8-(1-methylindol-3-yl)pyrido[1,2-a]indol-5-ium-2-carboxamide dichloride is sourced from PubChem (CID 89077752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).