2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

C34H51N5O11S3 — CID 158491134

IUPAC2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.C=C(C)C(=O)OCC[N+](C)(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C23H27N4O3S.C9H18NO2.2CH4O3S/c1-6-27(13-14-30-22(28)16(2)3)18-9-7-17(8-10-18)24-25-23-26(4)20-12-11-19(29-5)15-21(20)31-23;1-8(2)9(11)12-7-6-10(3,4)5;2*1-5(2,3)4/h7-12,15H,2,6,13-14H2,1,3-5H3;1,6-7H2,2-5H3;2*1H3,(H,2,3,4)/q2*+1;;/p-2
InChIKeyLNZKQLRYCOJMMP-UHFFFAOYSA-L
MW802.01 g/mol
LogP4.23
Rot. Bonds13

About 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium

2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (PubChem CID 158491134) has the molecular formula C34H51N5O11S3 and a molecular weight of 802.01 g/mol. Its IUPAC name is 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.

Molecular Properties

Compound Name2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
PubChem CID158491134
Molecular FormulaC34H51N5O11S3
Molecular Weight802.01 g/mol
Exact Mass801.27
IUPAC Name2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
SMILESC=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.C=C(C)C(=O)OCC[N+](C)(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-]
InChIInChI=1S/C23H27N4O3S.C9H18NO2.2CH4O3S/c1-6-27(13-14-30-22(28)16(2)3)18-9-7-17(8-10-18)24-25-23-26(4)20-12-11-19(29-5)15-21(20)31-23;1-8(2)9(11)12-7-6-10(3,4)5;2*1-5(2,3)4/h7-12,15H,2,6,13-14H2,1,3-5H3;1,6-7H2,2-5H3;2*1H3,(H,2,3,4)/q2*+1;;/p-2
InChIKeyLNZKQLRYCOJMMP-UHFFFAOYSA-L
XLogP4.23
TPSA208.07 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.01
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium with MolForge

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Related Compounds

bis[2-[N-ethyl-4-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl] sulfate
CID 90355897
3-[4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N-methylanilino]propanenitrile
CID 131699144
2-[4-[(3-chloro-4-cyanophenyl)diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 102472654
2-[4-[[4-(2,2-dicyanoethenyl)phenyl]diazenyl]-N-ethylanilino]ethyl 2-methylprop-2-enoate
CID 101222672
4-[4-[(2-hydroxy-4-methoxyphenyl)diazenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 155797964
2-[6-[[4-(diethylamino)phenyl]diazenyl]-7-methylpyrazolo[3,4-f][1,3]benzothiazol-7-ium-1-yl]ethanol;methyl sulfate
CID 87586692
zinc;bis(3-[2-[[4-[2-chloroethyl(ethyl)amino]phenyl]diazenyl]-6-ethoxy-1,3-benzothiazol-3-ium-3-yl]propanimidate);dichloride;dihydrochloride
CID 138401804
6-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101054704
5-[4-[(4-ethoxyphenyl)diazenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 101466134
6-[4-[(4-pentoxyphenyl)diazenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101248287
4-[(3-butyl-6-methoxy-1,3-benzothiazol-3-ium-2-yl)diazenyl]-N,N-dimethylaniline
CID 20531309
7-[4-[[4-[[4-[ethyl(2-propanoyloxyethyl)amino]phenyl]diazenyl]phenyl]diazenyl]phenoxy]heptyl butanoate
CID 174198662

Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The IUPAC name of 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium (CID 158491134) is 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium.
What is the SMILES notation for 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The canonical SMILES for 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is C=C(C)C(=O)OCCN(CC)c1ccc(/N=N/c2sc3cc(OC)ccc3[n+]2C)cc1.C=C(C)C(=O)OCC[N+](C)(C)C.CS(=O)(=O)[O-].CS(=O)(=O)[O-].
What is the InChIKey of 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
The InChIKey is LNZKQLRYCOJMMP-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H27N4O3S.C9H18NO2.2CH4O3S/c1-6-27(13-14-30-22(28)16(2)3)18-9-7-17(8-10-18)24-25-23-26(4)20-12-11-19(29-5)15-21(20)31-23;1-8(2)9(11)12-7-6-10(3,4)5;2*1-5(2,3)4/h7-12,15H,2,6,13-14H2,1,3-5H3;1,6-7H2,2-5H3;2*1H3,(H,2,3,4)/q2*+1;;/p-2.
What are the key properties of 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium?
2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium has a molecular weight of 802.01 g/mol, XLogP of 4.23, 13 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[(6-methoxy-3-methyl-1,3-benzothiazol-3-ium-2-yl)diazenyl]anilino]ethyl 2-methylprop-2-enoate;methanesulfonate;trimethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium is sourced from PubChem (CID 158491134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).