bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium

C28H48N4O6S2 — CID 135395378

IUPACbis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
SMILESC[N+](C)(C)CCN1CCN(CC[N+](C)(C)C)CC1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H34N4.2C7H8O3S/c1-17(2,3)13-11-15-7-9-16(10-8-15)12-14-18(4,5)6;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-14H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyBLIJXZQOLZPRMG-UHFFFAOYSA-L
MW600.85 g/mol
LogP1.81
Rot. Bonds8

About bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium

bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium (PubChem CID 135395378) has the molecular formula C28H48N4O6S2 and a molecular weight of 600.85 g/mol. Its IUPAC name is bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium.

Molecular Properties

Compound Namebis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
PubChem CID135395378
Molecular FormulaC28H48N4O6S2
Molecular Weight600.85 g/mol
Exact Mass600.30
IUPAC Namebis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium
SMILESC[N+](C)(C)CCN1CCN(CC[N+](C)(C)C)CC1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIInChI=1S/C14H34N4.2C7H8O3S/c1-17(2,3)13-11-15-7-9-16(10-8-15)12-14-18(4,5)6;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-14H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2
InChIKeyBLIJXZQOLZPRMG-UHFFFAOYSA-L
XLogP1.81
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.85
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium?
The IUPAC name of bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium (CID 135395378) is bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium.
What is the SMILES notation for bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium?
The canonical SMILES for bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium is C[N+](C)(C)CCN1CCN(CC[N+](C)(C)C)CC1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.
What is the InChIKey of bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium?
The InChIKey is BLIJXZQOLZPRMG-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H34N4.2C7H8O3S/c1-17(2,3)13-11-15-7-9-16(10-8-15)12-14-18(4,5)6;2*1-6-2-4-7(5-3-6)11(8,9)10/h7-14H2,1-6H3;2*2-5H,1H3,(H,8,9,10)/q+2;;/p-2.
What are the key properties of bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium?
bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium has a molecular weight of 600.85 g/mol, XLogP of 1.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylbenzenesulfonate);trimethyl-[2-[4-[2-(trimethylazaniumyl)ethyl]piperazin-1-yl]ethyl]azanium is sourced from PubChem (CID 135395378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).