5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium

C24H40Cl2N2S2+2 — CID 11192265

IUPAC5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium
SMILESCc1c(CCCl)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCCl)c1C
InChIInChI=1S/C24H40Cl2N2S2/c1-21-23(13-15-25)29-19-27(21)17-11-9-7-5-3-4-6-8-10-12-18-28-20-30-24(14-16-26)22(28)2/h19-20H,3-18H2,1-2H3/q+2
InChIKeyOFECSEVNMXOIKB-UHFFFAOYSA-N
MW491.64 g/mol
LogP7.17
Rot. Bonds17

About 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium

5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium (PubChem CID 11192265) has the molecular formula C24H40Cl2N2S2+2 and a molecular weight of 491.64 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium
PubChem CID11192265
Molecular FormulaC24H40Cl2N2S2+2
Molecular Weight491.64 g/mol
Exact Mass490.20
IUPAC Name5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium
SMILESCc1c(CCCl)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCCl)c1C
InChIInChI=1S/C24H40Cl2N2S2/c1-21-23(13-15-25)29-19-27(21)17-11-9-7-5-3-4-6-8-10-12-18-28-20-30-24(14-16-26)22(28)2/h19-20H,3-18H2,1-2H3/q+2
InChIKeyOFECSEVNMXOIKB-UHFFFAOYSA-N
XLogP7.17
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium?
The IUPAC name of 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium (CID 11192265) is 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium.
What is the SMILES notation for 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium?
The canonical SMILES for 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium is Cc1c(CCCl)sc[n+]1CCCCCCCCCCCC[n+]1csc(CCCl)c1C.
What is the InChIKey of 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium?
The InChIKey is OFECSEVNMXOIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40Cl2N2S2/c1-21-23(13-15-25)29-19-27(21)17-11-9-7-5-3-4-6-8-10-12-18-28-20-30-24(14-16-26)22(28)2/h19-20H,3-18H2,1-2H3/q+2.
What are the key properties of 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium?
5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium has a molecular weight of 491.64 g/mol, XLogP of 7.17, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-[12-[5-(2-chloroethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium is sourced from PubChem (CID 11192265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).