5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate

C33H28ClNO8S — CID 44888455

IUPAC5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
SMILESCOc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c3c2CCc2ccccc2-3)cc1S(=O)(=O)O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H27NO4S.ClHO4/c1-38-31-19-17-26(20-32(31)39(35,36)37)29-21-30(25-13-6-3-7-14-25)34(22-23-10-4-2-5-11-23)33-27-15-9-8-12-24(27)16-18-28(29)33;2-1(3,4)5/h2-15,17,19-21H,16,18,22H2,1H3;(H,2,3,4,5)
InChIKeyZPYRHSZVZOWLPF-UHFFFAOYSA-N
MW634.11 g/mol
LogP1.62
Rot. Bonds6

About 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate

5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate (PubChem CID 44888455) has the molecular formula C33H28ClNO8S and a molecular weight of 634.11 g/mol. Its IUPAC name is 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate.

Molecular Properties

Compound Name5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
PubChem CID44888455
Molecular FormulaC33H28ClNO8S
Molecular Weight634.11 g/mol
Exact Mass633.12
IUPAC Name5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate
SMILESCOc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c3c2CCc2ccccc2-3)cc1S(=O)(=O)O.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C33H27NO4S.ClHO4/c1-38-31-19-17-26(20-32(31)39(35,36)37)29-21-30(25-13-6-3-7-14-25)34(22-23-10-4-2-5-11-23)33-27-15-9-8-12-24(27)16-18-28(29)33;2-1(3,4)5/h2-15,17,19-21H,16,18,22H2,1H3;(H,2,3,4,5)
InChIKeyZPYRHSZVZOWLPF-UHFFFAOYSA-N
XLogP1.62
TPSA159.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.11
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate with MolForge

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Launch Full Analysis

Related Compounds

2-methoxy-5-(2-phenyl-5,6-dihydrobenzo[h]chromen-1-ium-4-yl)benzenesulfonic acid perchlorate
CID 44888175
5-[1-butyl-2-(4-carboxyphenyl)-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3768990
2-[[2-[13-(4-methoxy-3-sulfophenyl)-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl]acetyl]amino]acetic acid
CID 3270827
5-[1-benzyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonate
CID 3839670
ethyl 2-(2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium-1-yl)acetate tetrafluoroborate
CID 12842371
1-heptyl-2,4-diphenyl-5,6-dihydrobenzo[h]quinolin-1-ium
CID 3797415
2-methoxy-5-[1-phenyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]benzenesulfonic acid
CID 3731444
5-[1-butyl-2,6-bis(4-sulfophenyl)pyridin-1-ium-4-yl]-2-methoxybenzenesulfonic acid
CID 3489920
methyl 2-(13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaen-2-yl)acetate;trifluoromethanesulfonate
CID 44888385
5-(hydroxymethyl)-2-methoxybenzenesulfonic acid
CID 87294269
1-benzyl-2,6-bis(4-methoxyphenyl)pyridin-1-ium-4-carboxylic acid
CID 3839323
2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
CID 170780724

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate?
The IUPAC name of 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate (CID 44888455) is 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate.
What is the SMILES notation for 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate?
The canonical SMILES for 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate is COc1ccc(-c2cc(-c3ccccc3)[n+](Cc3ccccc3)c3c2CCc2ccccc2-3)cc1S(=O)(=O)O.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate?
The InChIKey is ZPYRHSZVZOWLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO4S.ClHO4/c1-38-31-19-17-26(20-32(31)39(35,36)37)29-21-30(25-13-6-3-7-14-25)34(22-23-10-4-2-5-11-23)33-27-15-9-8-12-24(27)16-18-28(29)33;2-1(3,4)5/h2-15,17,19-21H,16,18,22H2,1H3;(H,2,3,4,5).
What are the key properties of 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate?
5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate has a molecular weight of 634.11 g/mol, XLogP of 1.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzyl-2-phenyl-5,6-dihydrobenzo[h]quinolin-1-ium-4-yl)-2-methoxybenzenesulfonic acid perchlorate is sourced from PubChem (CID 44888455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).