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

C50H54N6O2S2+2 — CID 89077872

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
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
InChIInChI=1S/C50H52N6O2S2/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/p+2
InChIKeyKHKQUBVTBWUJLU-UHFFFAOYSA-P
MW835.16 g/mol
LogP8.53
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

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 (PubChem CID 89077872) has the molecular formula C50H54N6O2S2+2 and a molecular weight of 835.16 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.

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
PubChem CID89077872
Molecular FormulaC50H54N6O2S2+2
Molecular Weight835.16 g/mol
Exact Mass834.37
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
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
InChIInChI=1S/C50H52N6O2S2/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/p+2
InChIKeyKHKQUBVTBWUJLU-UHFFFAOYSA-P
XLogP8.53
TPSA72.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.16
LogP ≤ 58.53
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?
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 (CID 89077872) 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.
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?
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 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.
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?
The InChIKey is KHKQUBVTBWUJLU-UHFFFAOYSA-P. The full InChI is InChI=1S/C50H52N6O2S2/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/p+2.
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?
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 has a molecular weight of 835.16 g/mol, XLogP of 8.53, 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 is sourced from PubChem (CID 89077872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).