(6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine

C48H43N2O2S2+ — CID 90464161

IUPAC(6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine
SMILESC=CC(/C=C/c1ccc(OC)c2ccccc12)=C1/C=CC=C/C1=N/CCSSCC[n+]1ccc(/C=C/c2ccc(OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C48H43N2O2S2/c1-4-35(21-22-36-25-27-47(51-2)43-17-7-5-13-39(36)43)41-15-9-11-19-45(41)49-30-33-53-54-34-32-50-31-29-38(42-16-10-12-20-46(42)50)24-23-37-26-28-48(52-3)44-18-8-6-14-40(37)44/h4-29,31H,1,30,32-34H2,2-3H3/q+1/b22-21+,24-23+,41-35+,49-45-
InChIKeyUJLSZAFPTNYIIJ-PROXALIQSA-N
MW744.02 g/mol
LogP11.77
Rot. Bonds14

About (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine

(6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine (PubChem CID 90464161) has the molecular formula C48H43N2O2S2+ and a molecular weight of 744.02 g/mol. Its IUPAC name is (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine.

Molecular Properties

Compound Name(6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine
PubChem CID90464161
Molecular FormulaC48H43N2O2S2+
Molecular Weight744.02 g/mol
Exact Mass743.28
IUPAC Name(6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine
SMILESC=CC(/C=C/c1ccc(OC)c2ccccc12)=C1/C=CC=C/C1=N/CCSSCC[n+]1ccc(/C=C/c2ccc(OC)c3ccccc23)c2ccccc21
InChIInChI=1S/C48H43N2O2S2/c1-4-35(21-22-36-25-27-47(51-2)43-17-7-5-13-39(36)43)41-15-9-11-19-45(41)49-30-33-53-54-34-32-50-31-29-38(42-16-10-12-20-46(42)50)24-23-37-26-28-48(52-3)44-18-8-6-14-40(37)44/h4-29,31H,1,30,32-34H2,2-3H3/q+1/b22-21+,24-23+,41-35+,49-45-
InChIKeyUJLSZAFPTNYIIJ-PROXALIQSA-N
XLogP11.77
TPSA34.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.02
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine with MolForge

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Related Compounds

1-methoxy-4-[(1E,3E,4Z)-3-(6-methylidenecyclohexa-2,4-dien-1-ylidene)hexa-1,4-dienyl]naphthalene
CID 89468170
4-methoxy-1-[10-(4-methoxyquinolin-1-ium-1-yl)decyl]quinolin-1-ium
CID 67367495
2-[4-[(E)-2-(2,3-dimethoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethanethiol
CID 89323671
6-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]pyridin-1-ium-1-yl]hexan-1-amine
CID 23815946
1-methoxy-4-[2-(4-methoxyphenyl)ethenyl]naphthalene
CID 5092945
4-[2-(1-decylquinolin-1-ium-4-yl)ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 90739029
S-(4-fluorophenyl) (E)-3-(4-methoxynaphthalen-1-yl)prop-2-enethioate
CID 6164464
4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]-1-[4-[4-[4-[(E)-2-(2,3,4-trimethoxyphenyl)ethenyl]pyridin-1-ium-1-yl]butyldisulfanyl]butyl]pyridin-1-ium
CID 89327952
4-[2-[1-[2-[2-[[5-[4-(dimethylamino)-2-methoxyphenyl]-3-ethenylpenta-2,4-dienylidene]amino]ethyldisulfanyl]ethyl]pyridin-1-ium-4-yl]ethenyl]-3-methoxy-N,N-dimethylaniline
CID 123261757
4-[2-[1-[2-[2-[2-[2-[4-(dimethylamino)naphthalen-1-yl]ethenyl]pyridin-1-ium-1-yl]ethyldisulfanyl]ethyl]pyridin-1-ium-2-yl]ethenyl]-N,N-dimethylnaphthalen-1-amine
CID 76595650
1-(2,2-dibromoethenyl)-4-methoxynaphthalene
CID 154991789
1-(5-bromo-2-hydroxyphenyl)-3-(4-methoxynaphthalen-1-yl)prop-2-en-1-one
CID 154574212

Frequently Asked Questions

What is the IUPAC name of (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine?
The IUPAC name of (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine (CID 90464161) is (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine.
What is the SMILES notation for (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine?
The canonical SMILES for (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine is C=CC(/C=C/c1ccc(OC)c2ccccc12)=C1/C=CC=C/C1=N/CCSSCC[n+]1ccc(/C=C/c2ccc(OC)c3ccccc23)c2ccccc21.
What is the InChIKey of (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine?
The InChIKey is UJLSZAFPTNYIIJ-PROXALIQSA-N. The full InChI is InChI=1S/C48H43N2O2S2/c1-4-35(21-22-36-25-27-47(51-2)43-17-7-5-13-39(36)43)41-15-9-11-19-45(41)49-30-33-53-54-34-32-50-31-29-38(42-16-10-12-20-46(42)50)24-23-37-26-28-48(52-3)44-18-8-6-14-40(37)44/h4-29,31H,1,30,32-34H2,2-3H3/q+1/b22-21+,24-23+,41-35+,49-45-.
What are the key properties of (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine?
(6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine has a molecular weight of 744.02 g/mol, XLogP of 11.77, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-N-[2-[2-[4-[(E)-2-(4-methoxynaphthalen-1-yl)ethenyl]quinolin-1-ium-1-yl]ethyldisulfanyl]ethyl]-6-[(1E)-1-(4-methoxynaphthalen-1-yl)penta-1,4-dien-3-ylidene]cyclohexa-2,4-dien-1-imine is sourced from PubChem (CID 90464161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).