4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium

C25H29NO3S — CID 21480325

IUPAC4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium
SMILESCC1=C(C(C)C)c2c(ccc3ccccc23)[N+]1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H22N.C7H8O3S/c1-12(2)17-13(3)19(4,5)16-11-10-14-8-6-7-9-15(14)18(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h6-12H,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLGCWREINVMQGBC-UHFFFAOYSA-M
MW423.58 g/mol
LogP5.71
Rot. Bonds2

About 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium

4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium (PubChem CID 21480325) has the molecular formula C25H29NO3S and a molecular weight of 423.58 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium
PubChem CID21480325
Molecular FormulaC25H29NO3S
Molecular Weight423.58 g/mol
Exact Mass423.19
IUPAC Name4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium
SMILESCC1=C(C(C)C)c2c(ccc3ccccc23)[N+]1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C18H22N.C7H8O3S/c1-12(2)17-13(3)19(4,5)16-11-10-14-8-6-7-9-15(14)18(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h6-12H,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyLGCWREINVMQGBC-UHFFFAOYSA-M
XLogP5.71
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.58
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbenzo[g][1,3]benzothiazol-3-ium;4-methylbenzenesulfonate
CID 21233379
tris(4-methylbenzenesulfonate);praseodymium(3+)
CID 102466575
antimony(3+);tris(4-methylbenzenesulfonate)
CID 86736930
magnesium bis(4-methylbenzenesulfonate)
CID 12011810
benzenesulfonate;triphenylsulfanium;1,4-xylene
CID 87522525
benzenesulfonate;tris(4-methylphenyl)sulfanium
CID 22481329
1-hydroxyethyl(trimethyl)azanium;4-methylbenzenesulfonate
CID 175547526
iron(2+);bis(4-methylbenzenesulfonate);hexahydrate
CID 15911370
disodium;4-methylbenzenesulfonate;chloride
CID 140666429
dimethylphosphanium;4-methylbenzenesulfonate
CID 157165393
potassium 1-methylnaphthalene-2-sulfonate
CID 101317089
4-methylbenzenesulfonate;3-methyl-2H-phthalazin-3-ium-1-one
CID 44887214

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium (CID 21480325) is 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium is CC1=C(C(C)C)c2c(ccc3ccccc23)[N+]1(C)C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium?
The InChIKey is LGCWREINVMQGBC-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N.C7H8O3S/c1-12(2)17-13(3)19(4,5)16-11-10-14-8-6-7-9-15(14)18(16)17;1-6-2-4-7(5-3-6)11(8,9)10/h6-12H,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium?
4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium has a molecular weight of 423.58 g/mol, XLogP of 5.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzenesulfonate;2,3,3-trimethyl-1-propan-2-ylbenzo[e]indol-3-ium is sourced from PubChem (CID 21480325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).