1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium

C41H34NOS+ — CID 123745563

IUPAC1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium
SMILESCC[n+]1cccc2ccc(-c3c4ccccc4cc4c3ccc3c(C5=CCC(C)c6ccccc6S5)cccc34)c(OC)c21
InChIInChI=1S/C41H34NOS/c1-4-42-24-10-12-27-19-20-35(41(43-3)40(27)42)39-30-14-6-5-11-28(30)25-36-31-15-9-16-33(32(31)21-22-34(36)39)38-23-18-26(2)29-13-7-8-17-37(29)44-38/h5-17,19-26H,4,18H2,1-3H3/q+1
InChIKeyDLFYMBNVBLEKLU-UHFFFAOYSA-N
MW588.80 g/mol
LogP10.92
Rot. Bonds4

About 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium

1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium (PubChem CID 123745563) has the molecular formula C41H34NOS+ and a molecular weight of 588.80 g/mol. Its IUPAC name is 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium.

Molecular Properties

Compound Name1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium
PubChem CID123745563
Molecular FormulaC41H34NOS+
Molecular Weight588.80 g/mol
Exact Mass588.24
IUPAC Name1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium
SMILESCC[n+]1cccc2ccc(-c3c4ccccc4cc4c3ccc3c(C5=CCC(C)c6ccccc6S5)cccc34)c(OC)c21
InChIInChI=1S/C41H34NOS/c1-4-42-24-10-12-27-19-20-35(41(43-3)40(27)42)39-30-14-6-5-11-28(30)25-36-31-15-9-16-33(32(31)21-22-34(36)39)38-23-18-26(2)29-13-7-8-17-37(29)44-38/h5-17,19-26H,4,18H2,1-3H3/q+1
InChIKeyDLFYMBNVBLEKLU-UHFFFAOYSA-N
XLogP10.92
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.80
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,2,3,4-Tetrahydronaphthalen-1-yl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 168280838
4-Methoxy-5-methyl-2-(4-phenylphenyl)phenanthridin-5-ium chloride
CID 145961181
8-Benzyloxy-5,7-diphenylquinoline
CID 25164114
[2-(4-Fluorophenyl)ethanimidoyl] 8-methoxyquinoline-7-carboximidothioate
CID 142166501
8-Methoxy-5-[5-[4-[5-(8-methoxyquinolin-5-yl)thiophen-2-yl]phenyl]thiophen-2-yl]quinoline
CID 16081247
9-(8-Quinolinoxymethyl)anthracene
CID 129867299
7-Methoxy-5-azapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6,8,10(20),11,13,15(19),16-decaene
CID 132575274
6-(3-Methoxyphenyl)sulfanylbenzo[h]quinoline
CID 138966890
4-Methoxy-5-methyl-2-(4-phenylphenyl)phenanthridin-5-ium
CID 145947633
3-(1-Adamantyl)-2,4-dihydropyrido[3,2-h][1,3]benzoxazine
CID 291305
2-(3-Methoxyphenyl)-5-[1-(8-methoxyquinolin-5-yl)ethyl-methylamino]-2-phenylsulfanylpentanenitrile
CID 21281027
(2E)-2-[(2Z,4E)-5-[6,7-dimethyl-1-(2-naphthalen-1-yloxyethyl)quinolin-1-ium-4-yl]-3-methylpenta-2,4-dienylidene]-3-(2-naphthalen-1-yloxyethyl)benzo[g][1,3]benzothiazole
CID 22892657

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium?
The IUPAC name of 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium (CID 123745563) is 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium.
What is the SMILES notation for 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium?
The canonical SMILES for 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium is CC[n+]1cccc2ccc(-c3c4ccccc4cc4c3ccc3c(C5=CCC(C)c6ccccc6S5)cccc34)c(OC)c21.
What is the InChIKey of 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium?
The InChIKey is DLFYMBNVBLEKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34NOS/c1-4-42-24-10-12-27-19-20-35(41(43-3)40(27)42)39-30-14-6-5-11-28(30)25-36-31-15-9-16-33(32(31)21-22-34(36)39)38-23-18-26(2)29-13-7-8-17-37(29)44-38/h5-17,19-26H,4,18H2,1-3H3/q+1.
What are the key properties of 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium?
1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium has a molecular weight of 588.80 g/mol, XLogP of 10.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-methoxy-7-[4-(5-methyl-4,5-dihydro-1-benzothiepin-2-yl)benzo[a]anthracen-7-yl]quinolin-1-ium is sourced from PubChem (CID 123745563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).