3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate

C42H39N3O4S — CID 135682078

IUPAC3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESCC(=O)N(c1ccccc1)N1C(c2ccc(C)cc2)=CC(c2ccc(C)cc2)=C/C1=C\C=C\c1ccc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C42H39N3O4S/c1-31-17-21-34(22-18-31)37-29-40(15-9-14-38-26-25-35-11-7-8-16-41(35)43(38)27-10-28-50(47,48)49)45(42(30-37)36-23-19-32(2)20-24-36)44(33(3)46)39-12-5-4-6-13-39/h4-9,11-26,29-30H,10,27-28H2,1-3H3
InChIKeyLRUNDAPABNFKQH-UHFFFAOYSA-N
MW681.86 g/mol
LogP7.98
Rot. Bonds10

About 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate

3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate (PubChem CID 135682078) has the molecular formula C42H39N3O4S and a molecular weight of 681.86 g/mol. Its IUPAC name is 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate
PubChem CID135682078
Molecular FormulaC42H39N3O4S
Molecular Weight681.86 g/mol
Exact Mass681.27
IUPAC Name3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate
SMILESCC(=O)N(c1ccccc1)N1C(c2ccc(C)cc2)=CC(c2ccc(C)cc2)=C/C1=C\C=C\c1ccc2ccccc2[n+]1CCCS(=O)(=O)[O-]
InChIInChI=1S/C42H39N3O4S/c1-31-17-21-34(22-18-31)37-29-40(15-9-14-38-26-25-35-11-7-8-16-41(35)43(38)27-10-28-50(47,48)49)45(42(30-37)36-23-19-32(2)20-24-36)44(33(3)46)39-12-5-4-6-13-39/h4-9,11-26,29-30H,10,27-28H2,1-3H3
InChIKeyLRUNDAPABNFKQH-UHFFFAOYSA-N
XLogP7.98
TPSA84.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.86
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-phenylethenyl)quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 4548738
3-[2-[(1E,3E)-4-(N-acetylanilino)buta-1,3-dienyl]-1,3-benzoxazol-3-ium-3-yl]propane-1-sulfonate
CID 6260178
N-[2-(1-ethylquinolin-1-ium-2-yl)ethenyl]-N-phenylacetamide
CID 555196
(2E)-1-ethyl-2-[(2E,4E)-5-(1-ethylquinolin-1-ium-2-yl)penta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 54603538
3-[4-[(E)-2-(N-acetylanilino)ethenyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 5344712
potassium 3-[2-[(E)-[1-(3-sulfopropyl)quinolin-2-ylidene]methyl]quinolin-1-ium-1-yl]propane-1-sulfonate
CID 137145955
N-(2-aminoethyl)-6-[2-[(E)-2-(2,4,6-trimethylphenyl)ethenyl]quinolin-1-ium-1-yl]hexanamide
CID 23816615
3-(2,6-dimethylquinolin-1-ium-1-yl)propane-1-sulfonate
CID 3146436
sodium 4-[2-[2-[2-chloro-3-[2-[1-(4-sulfonatobutyl)quinolin-1-ium-2-yl]ethenyl]cyclopent-2-en-1-ylidene]ethylidene]quinolin-1-yl]butane-1-sulfonate
CID 53438011
(2E)-1-butyl-2-[(E)-3-(1-butylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
CID 54604713
1-ethyl-2-[(E)-2-(4-methylphenyl)ethenyl]quinolin-1-ium;hydroiodide
CID 126960352
(2E)-1-butyl-2-[(2Z,4E)-5-(1-butylquinolin-1-ium-2-yl)-3-chloropenta-2,4-dienylidene]quinoline;4-methylbenzenesulfonate
CID 44669734

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The IUPAC name of 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate (CID 135682078) is 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate is CC(=O)N(c1ccccc1)N1C(c2ccc(C)cc2)=CC(c2ccc(C)cc2)=C/C1=C\C=C\c1ccc2ccccc2[n+]1CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
The InChIKey is LRUNDAPABNFKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N3O4S/c1-31-17-21-34(22-18-31)37-29-40(15-9-14-38-26-25-35-11-7-8-16-41(35)43(38)27-10-28-50(47,48)49)45(42(30-37)36-23-19-32(2)20-24-36)44(33(3)46)39-12-5-4-6-13-39/h4-9,11-26,29-30H,10,27-28H2,1-3H3.
What are the key properties of 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate?
3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate has a molecular weight of 681.86 g/mol, XLogP of 7.98, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3E)-3-[1-(N-acetylanilino)-4,6-bis(4-methylphenyl)-2-pyridinylidene]prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonate is sourced from PubChem (CID 135682078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).