9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole

C28H26N2O3S — CID 58598945

IUPAC9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole
SMILESCn1c2ccccc2c2cc(C=Cc3cc[n+](CCCCSOO[O-])c4ccccc34)ccc21
InChIInChI=1S/C28H26N2O3S/c1-29-26-10-4-3-9-24(26)25-20-21(13-15-27(25)29)12-14-22-16-18-30(17-6-7-19-34-33-32-31)28-11-5-2-8-23(22)28/h2-5,8-16,18,20H,6-7,17,19H2,1H3
InChIKeySAIMLIKKLBDTBQ-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.59
Rot. Bonds9

About 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole

9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole (PubChem CID 58598945) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole.

Molecular Properties

Compound Name9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole
PubChem CID58598945
Molecular FormulaC28H26N2O3S
Molecular Weight470.59 g/mol
Exact Mass470.17
IUPAC Name9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole
SMILESCn1c2ccccc2c2cc(C=Cc3cc[n+](CCCCSOO[O-])c4ccccc34)ccc21
InChIInChI=1S/C28H26N2O3S/c1-29-26-10-4-3-9-24(26)25-20-21(13-15-27(25)29)12-14-22-16-18-30(17-6-7-19-34-33-32-31)28-11-5-2-8-23(22)28/h2-5,8-16,18,20H,6-7,17,19H2,1H3
InChIKeySAIMLIKKLBDTBQ-UHFFFAOYSA-N
XLogP5.59
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-4-[2-[1-(4-oxidooxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]-N-pentylaniline
CID 59539908
ethyl 2-[4-[2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetate
CID 123759410
N-butyl-4-[2-(1-octadecylquinolin-1-ium-4-yl)ethenyl]aniline
CID 67675699
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
N-[3-[diethoxy(methoxy)silyl]propyl]-2-[4-[(E)-2-[9-[2-(2-methoxyethoxy)ethyl]carbazol-3-yl]ethenyl]quinolin-1-ium-1-yl]acetamide
CID 140735460
3-[4-[(E)-2-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-amine
CID 102532102
1-decyl-4-[(E)-2-(1H-indol-3-yl)ethenyl]quinolin-1-ium
CID 53315732
(E)-3-(9-methylcarbazol-3-yl)prop-2-enal
CID 101182473
N,N-dimethyl-4-[2-[1-(3-methylbutyl)quinolin-1-ium-4-yl]ethenyl]aniline
CID 76662141
3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 5344712
3-[4-[(E)-2-(6-propan-2-yl-1H-indol-3-yl)ethenyl]quinolin-1-ium-1-yl]propan-1-ol
CID 72707573
1,9-dimethyl-3-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]pyrido[3,4-b]indole
CID 175065484

Frequently Asked Questions

What is the IUPAC name of 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole?
The IUPAC name of 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole (CID 58598945) is 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole.
What is the SMILES notation for 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole?
The canonical SMILES for 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole is Cn1c2ccccc2c2cc(C=Cc3cc[n+](CCCCSOO[O-])c4ccccc34)ccc21.
What is the InChIKey of 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole?
The InChIKey is SAIMLIKKLBDTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-29-26-10-4-3-9-24(26)25-20-21(13-15-27(25)29)12-14-22-16-18-30(17-6-7-19-34-33-32-31)28-11-5-2-8-23(22)28/h2-5,8-16,18,20H,6-7,17,19H2,1H3.
What are the key properties of 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole?
9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole has a molecular weight of 470.59 g/mol, XLogP of 5.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-3-[2-[1-(4-oxidoperoxysulfanylbutyl)quinolin-1-ium-4-yl]ethenyl]carbazole is sourced from PubChem (CID 58598945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).