8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride

C50H54Cl2N6O2S2 — CID 89077871

IUPAC8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride
SMILESCN(C)c1ccc(-c2cc[n+]3c(c2)C(C)(C)c2cc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(N(C)C)cc6)cc[n+]4-5)ccc2-3)cc1.[Cl-].[Cl-]
InChIInChI=1S/C50H52N6O2S2.2ClH/c1-49(2)41-29-37(13-19-43(41)55-25-21-35(31-45(49)55)33-9-15-39(16-10-33)53(5)6)47(57)51-23-27-59-60-28-24-52-48(58)38-14-20-44-42(30-38)50(3,4)46-32-36(22-26-56(44)46)34-11-17-40(18-12-34)54(7)8;;/h9-22,25-26,29-32H,23-24,27-28H2,1-8H3;2*1H
InChIKeyAEWFFIHTMSBSIY-UHFFFAOYSA-N
MW906.06 g/mol
LogP2.53
Rot. Bonds13

About 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride

8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride (PubChem CID 89077871) has the molecular formula C50H54Cl2N6O2S2 and a molecular weight of 906.06 g/mol. Its IUPAC name is 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride.

Molecular Properties

Compound Name8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride
PubChem CID89077871
Molecular FormulaC50H54Cl2N6O2S2
Molecular Weight906.06 g/mol
Exact Mass904.31
IUPAC Name8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride
SMILESCN(C)c1ccc(-c2cc[n+]3c(c2)C(C)(C)c2cc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(N(C)C)cc6)cc[n+]4-5)ccc2-3)cc1.[Cl-].[Cl-]
InChIInChI=1S/C50H52N6O2S2.2ClH/c1-49(2)41-29-37(13-19-43(41)55-25-21-35(31-45(49)55)33-9-15-39(16-10-33)53(5)6)47(57)51-23-27-59-60-28-24-52-48(58)38-14-20-44-42(30-38)50(3,4)46-32-36(22-26-56(44)46)34-11-17-40(18-12-34)54(7)8;;/h9-22,25-26,29-32H,23-24,27-28H2,1-8H3;2*1H
InChIKeyAEWFFIHTMSBSIY-UHFFFAOYSA-N
XLogP2.53
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500906.06
LogP ≤ 52.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
The IUPAC name of 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride (CID 89077871) is 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride.
What is the SMILES notation for 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
The canonical SMILES for 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride is CN(C)c1ccc(-c2cc[n+]3c(c2)C(C)(C)c2cc(C(=O)NCCSSCCNC(=O)c4ccc5c(c4)C(C)(C)c4cc(-c6ccc(N(C)C)cc6)cc[n+]4-5)ccc2-3)cc1.[Cl-].[Cl-].
What is the InChIKey of 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
The InChIKey is AEWFFIHTMSBSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N6O2S2.2ClH/c1-49(2)41-29-37(13-19-43(41)55-25-21-35(31-45(49)55)33-9-15-39(16-10-33)53(5)6)47(57)51-23-27-59-60-28-24-52-48(58)38-14-20-44-42(30-38)50(3,4)46-32-36(22-26-56(44)46)34-11-17-40(18-12-34)54(7)8;;/h9-22,25-26,29-32H,23-24,27-28H2,1-8H3;2*1H.
What are the key properties of 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride?
8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride has a molecular weight of 906.06 g/mol, XLogP of 2.53, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(dimethylamino)phenyl]-N-[2-[2-[[8-[4-(dimethylamino)phenyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carbonyl]amino]ethyldisulfanyl]ethyl]-10,10-dimethylpyrido[1,2-a]indol-5-ium-2-carboxamide dichloride is sourced from PubChem (CID 89077871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).