dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

C38H30Cl2N2O4 — CID 139246060

IUPACdimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIInChI=1S/C38H30Cl2N2O4/c1-41(2)27-15-10-23(11-16-27)9-12-24-19-20-42(33-8-6-5-7-28(24)33)36(38(44)46-4)35(37(43)45-3)34-31-21-25(39)13-17-29(31)30-18-14-26(40)22-32(30)34/h5-22H,1-4H3/b36-35-
InChIKeyHHQTXVVCHBPUCR-KXYMVQBMSA-N
MW649.57 g/mol
LogP8.41
Rot. Bonds7

About dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate

dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (PubChem CID 139246060) has the molecular formula C38H30Cl2N2O4 and a molecular weight of 649.57 g/mol. Its IUPAC name is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
PubChem CID139246060
Molecular FormulaC38H30Cl2N2O4
Molecular Weight649.57 g/mol
Exact Mass648.16
IUPAC Namedimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate
SMILESCOC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21
InChIInChI=1S/C38H30Cl2N2O4/c1-41(2)27-15-10-23(11-16-27)9-12-24-19-20-42(33-8-6-5-7-28(24)33)36(38(44)46-4)35(37(43)45-3)34-31-21-25(39)13-17-29(31)30-18-14-26(40)22-32(30)34/h5-22H,1-4H3/b36-35-
InChIKeyHHQTXVVCHBPUCR-KXYMVQBMSA-N
XLogP8.41
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.57
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The IUPAC name of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate (CID 139246060) is dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate.
What is the SMILES notation for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The canonical SMILES for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is COC(=O)/C(=C(/C(=O)OC)[n+]1ccc(/C=C/c2ccc(N(C)C)cc2)c2ccccc21)[c-]1c2cc(Cl)ccc2c2ccc(Cl)cc21.
What is the InChIKey of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
The InChIKey is HHQTXVVCHBPUCR-KXYMVQBMSA-N. The full InChI is InChI=1S/C38H30Cl2N2O4/c1-41(2)27-15-10-23(11-16-27)9-12-24-19-20-42(33-8-6-5-7-28(24)33)36(38(44)46-4)35(37(43)45-3)34-31-21-25(39)13-17-29(31)30-18-14-26(40)22-32(30)34/h5-22H,1-4H3/b36-35-.
What are the key properties of dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate?
dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate has a molecular weight of 649.57 g/mol, XLogP of 8.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-2-(2,7-dichlorofluoren-9-id-9-yl)-3-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]quinolin-1-ium-1-yl]but-2-enedioate is sourced from PubChem (CID 139246060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).