4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine

C39H37N4O3S+ — CID 91485725

IUPAC4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine
SMILESCN1c2ccccc2N(Cc2ccc(C[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H30N4.C7H8O3S/c1-33-19-15-27(16-20-33)28-17-21-35(22-18-28)23-25-11-13-26(14-12-25)24-36-31-9-5-3-7-29(31)34(2)30-8-4-6-10-32(30)36;1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+2;/p-1
InChIKeyWEIPDXMNCUUZCU-UHFFFAOYSA-M
MW641.82 g/mol
LogP6.83
Rot. Bonds6

About 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine

4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine (PubChem CID 91485725) has the molecular formula C39H37N4O3S+ and a molecular weight of 641.82 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine.

Molecular Properties

Compound Name4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine
PubChem CID91485725
Molecular FormulaC39H37N4O3S+
Molecular Weight641.82 g/mol
Exact Mass641.26
IUPAC Name4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine
SMILESCN1c2ccccc2N(Cc2ccc(C[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C32H30N4.C7H8O3S/c1-33-19-15-27(16-20-33)28-17-21-35(22-18-28)23-25-11-13-26(14-12-25)24-36-31-9-5-3-7-29(31)34(2)30-8-4-6-10-32(30)36;1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+2;/p-1
InChIKeyWEIPDXMNCUUZCU-UHFFFAOYSA-M
XLogP6.83
TPSA71.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzenesulfonate;1,4-dimethylpyridin-1-ium
CID 134158648
3-[(4-tert-butylphenyl)methyl]-1,3-thiazol-3-ium;4-methylbenzenesulfonate
CID 139692847
4-methylbenzenesulfonate;1-methylpyridin-1-ium-4-carbaldehyde
CID 10979250
2-(1-ethylpyridin-1-ium-4-yl)-5-phenyl-1,3-oxazole;4-methylbenzenesulfonate
CID 17389446
1-[(4-methoxyphenyl)methyl]-4-[1-[(4-methylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 129061302
1-benzyl-4-(4-methylphenyl)pyridin-1-ium;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731848
1-benzyl-4-phenylpyridin-1-ium chloride
CID 10468957
(5E)-3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-methylsulfanyl-1,3-thiazol-3-ium-4-one;4-methylbenzenesulfonate
CID 10929739
4-methylbenzenesulfonate;2-(1-methylpyridin-1-ium-4-yl)phenanthro[9,10-d][1,3]oxazole
CID 10322984
1-benzyl-4-(3-methylphenyl)pyridin-1-ium
CID 139731998
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine?
The IUPAC name of 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine (CID 91485725) is 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine.
What is the SMILES notation for 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine?
The canonical SMILES for 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine is CN1c2ccccc2N(Cc2ccc(C[n+]3ccc(-c4cc[n+](C)cc4)cc3)cc2)c2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine?
The InChIKey is WEIPDXMNCUUZCU-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H30N4.C7H8O3S/c1-33-19-15-27(16-20-33)28-17-21-35(22-18-28)23-25-11-13-26(14-12-25)24-36-31-9-5-3-7-29(31)34(2)30-8-4-6-10-32(30)36;1-6-2-4-7(5-3-6)11(8,9)10/h3-22H,23-24H2,1-2H3;2-5H,1H3,(H,8,9,10)/q+2;/p-1.
What are the key properties of 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine?
4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine has a molecular weight of 641.82 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;5-methyl-10-[[4-[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]phenyl]methyl]phenazine is sourced from PubChem (CID 91485725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).