tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane

C70H84N8S4+4 — CID 11979729

IUPACtetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane
SMILESC.C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/4C17H19N2S.2CH4/c4*1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;;/h4*5-11H,1-4H3;2*1H4/q4*+1;;
InChIKeyDCYSXSSQERKRHL-UHFFFAOYSA-N
MW1165.77 g/mol
LogP16.34
Rot. Bonds8

About tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane

tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane (PubChem CID 11979729) has the molecular formula C70H84N8S4+4 and a molecular weight of 1165.77 g/mol. Its IUPAC name is tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane.

Molecular Properties

Compound Nametetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane
PubChem CID11979729
Molecular FormulaC70H84N8S4+4
Molecular Weight1165.77 g/mol
Exact Mass1164.57
IUPAC Nametetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane
SMILESC.C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIInChI=1S/4C17H19N2S.2CH4/c4*1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;;/h4*5-11H,1-4H3;2*1H4/q4*+1;;
InChIKeyDCYSXSSQERKRHL-UHFFFAOYSA-N
XLogP16.34
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.77
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane?
The IUPAC name of tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane (CID 11979729) is tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane.
What is the SMILES notation for tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane?
The canonical SMILES for tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane is C.C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C.
What is the InChIKey of tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane?
The InChIKey is DCYSXSSQERKRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C17H19N2S.2CH4/c4*1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;;/h4*5-11H,1-4H3;2*1H4/q4*+1;;.
What are the key properties of tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane?
tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane has a molecular weight of 1165.77 g/mol, XLogP of 16.34, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(4-(3,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-N,N-dimethylaniline);methane is sourced from PubChem (CID 11979729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).