N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane

C70H76N8O6S4 — CID 159027715

IUPACN,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
SMILESCN(C)C.C[N+](=O)[O-].C[N+](=O)[O-].Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/2C17H17NS.C16H15NS.C15H12N2O2S.C3H9N.2CH3NO2/c2*1-10-7-11(2)9-14(8-10)17-18-15-12(3)5-6-13(4)16(15)19-17;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-4(2)3;2*1-2(3)4/h2*5-9H,1-4H3;4-9H,1-3H3;3-8H,1-2H3;1-3H3;2*1H3
InChIKeyJUMFLZLTVGCIPI-UHFFFAOYSA-N
MW1253.70 g/mol
LogP19.73
Rot. Bonds5

About N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane

N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane (PubChem CID 159027715) has the molecular formula C70H76N8O6S4 and a molecular weight of 1253.70 g/mol. Its IUPAC name is N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane.

Molecular Properties

Compound NameN,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
PubChem CID159027715
Molecular FormulaC70H76N8O6S4
Molecular Weight1253.70 g/mol
Exact Mass1252.48
IUPAC NameN,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane
SMILESCN(C)C.C[N+](=O)[O-].C[N+](=O)[O-].Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12
InChIInChI=1S/2C17H17NS.C16H15NS.C15H12N2O2S.C3H9N.2CH3NO2/c2*1-10-7-11(2)9-14(8-10)17-18-15-12(3)5-6-13(4)16(15)19-17;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-4(2)3;2*1-2(3)4/h2*5-9H,1-4H3;4-9H,1-3H3;3-8H,1-2H3;1-3H3;2*1H3
InChIKeyJUMFLZLTVGCIPI-UHFFFAOYSA-N
XLogP19.73
TPSA184.22 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001253.70
LogP ≤ 519.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane with MolForge

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Related Compounds

Benzothiazolium, 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-, tetracosa-mu-oxododecaoxo[mu12-[phosphato(3-)-kappaO:kappaO:kappaO:kappaO':kappaO':kappaO':kappaO'':kappaO'':kappaO'':kappaO''':kappaO''':kappaO''']]dodecatungstate(4-) (4:1)
CID 11979729
3-Ethyl-2-[3-[3-ethyl-1-[4-[3-ethyl-2-[3-(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]-1-methylbenzo[e]indol-1-yl]butyl]-1-methylbenzo[e]indol-2-ylidene]prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium
CID 57621429
2-[(E,3Z)-3-[3-[[4-[[(2Z)-1,3-dimethyl-2-[(E)-3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
CID 57654777
2-[(E,3Z)-3-[3-benzyl-3-[[4-[[(2Z)-3-benzyl-1-methyl-2-[(E)-3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
CID 57654914
2-[3-[3-[[4-[[1,3-Dimethyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1,3-dimethylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
CID 76584380
2-[3-(1-Benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]-3-[2-[2-[3-(1-benzyl-1,3-dimethyl-8-nitrobenzo[e]indol-2-ylidene)prop-1-enyl]benzo[g][1,3]benzothiazol-3-ium-3-yl]propan-2-yl]benzo[g][1,3]benzothiazol-3-ium
CID 76584472
2-[3-[3-Benzyl-3-[[4-[[3-benzyl-1-methyl-2-[3-(3-methylbenzo[g][1,3]benzothiazol-3-ium-2-yl)prop-2-enylidene]indol-3-yl]methyl]phenyl]methyl]-1-methylindol-2-ylidene]prop-1-enyl]-3-methylbenzo[g][1,3]benzothiazol-3-ium
CID 76584494
2-Phenyl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
CID 121425687
2,4,7-Tris(9-phenylcarbazol-3-yl)-1,3-benzothiazole
CID 121425688
2-Dibenzothiophen-4-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
CID 121425690
4,7-Di(dibenzothiophen-4-yl)-2-(9-phenylcarbazol-3-yl)-1,3-benzothiazole
CID 121425694
2-Dibenzothiophen-2-yl-4,7-bis(9-phenylcarbazol-3-yl)-1,3-benzothiazole
CID 121425696

Frequently Asked Questions

What is the IUPAC name of N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane?
The IUPAC name of N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane (CID 159027715) is N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane.
What is the SMILES notation for N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane?
The canonical SMILES for N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane is CN(C)C.C[N+](=O)[O-].C[N+](=O)[O-].Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1cc(C)cc(-c2nc3c(C)ccc(C)c3s2)c1.Cc1ccc(-c2nc3c(C)ccc(C)c3s2)cc1.Cc1ccc(C)c2sc(-c3ccc([N+](=O)[O-])cc3)nc12.
What is the InChIKey of N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane?
The InChIKey is JUMFLZLTVGCIPI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H17NS.C16H15NS.C15H12N2O2S.C3H9N.2CH3NO2/c2*1-10-7-11(2)9-14(8-10)17-18-15-12(3)5-6-13(4)16(15)19-17;1-10-4-8-13(9-5-10)16-17-14-11(2)6-7-12(3)15(14)18-16;1-9-3-4-10(2)14-13(9)16-15(20-14)11-5-7-12(8-6-11)17(18)19;1-4(2)3;2*1-2(3)4/h2*5-9H,1-4H3;4-9H,1-3H3;3-8H,1-2H3;1-3H3;2*1H3.
What are the key properties of N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane?
N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane has a molecular weight of 1253.70 g/mol, XLogP of 19.73, 5 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylmethanamine;4,7-dimethyl-2-(4-methylphenyl)-1,3-benzothiazole;4,7-dimethyl-2-(4-nitrophenyl)-1,3-benzothiazole;bis(2-(3,5-dimethylphenyl)-4,7-dimethyl-1,3-benzothiazole);nitromethane is sourced from PubChem (CID 159027715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).