4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium

C27H35NO3S — CID 170842015

IUPAC4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium
SMILESCC(C)CCC1c2c(ccc3ccccc23)[N+](C)(C)C1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H28N.C7H8O3S/c1-14(2)10-12-17-15(3)21(4,5)19-13-11-16-8-6-7-9-18(16)20(17)19;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,13-15,17H,10,12H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWFYXUIKBMHTMLD-UHFFFAOYSA-M
MW453.65 g/mol
LogP6.23
Rot. Bonds4

About 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium

4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium (PubChem CID 170842015) has the molecular formula C27H35NO3S and a molecular weight of 453.65 g/mol. Its IUPAC name is 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium.

Molecular Properties

Compound Name4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium
PubChem CID170842015
Molecular FormulaC27H35NO3S
Molecular Weight453.65 g/mol
Exact Mass453.23
IUPAC Name4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium
SMILESCC(C)CCC1c2c(ccc3ccccc23)[N+](C)(C)C1C.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C20H28N.C7H8O3S/c1-14(2)10-12-17-15(3)21(4,5)19-13-11-16-8-6-7-9-18(16)20(17)19;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,13-15,17H,10,12H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
InChIKeyWFYXUIKBMHTMLD-UHFFFAOYSA-M
XLogP6.23
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 56.23
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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Frequently Asked Questions

What is the IUPAC name of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium?
The IUPAC name of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium (CID 170842015) is 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium.
What is the SMILES notation for 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium?
The canonical SMILES for 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium is CC(C)CCC1c2c(ccc3ccccc23)[N+](C)(C)C1C.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium?
The InChIKey is WFYXUIKBMHTMLD-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H28N.C7H8O3S/c1-14(2)10-12-17-15(3)21(4,5)19-13-11-16-8-6-7-9-18(16)20(17)19;1-6-2-4-7(5-3-6)11(8,9)10/h6-9,11,13-15,17H,10,12H2,1-5H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.
What are the key properties of 4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium?
4-methylbenzenesulfonate;2,3,3-trimethyl-1-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium has a molecular weight of 453.65 g/mol, XLogP of 6.23, 4 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-(3-methylbutyl)-1,2-dihydrobenzo[e]indol-3-ium is sourced from PubChem (CID 170842015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).