(3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C50H60NO12S+ — CID 139251912

IUPAC(3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)c3ccc4c(c3)COS(=O)C4)cc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C26H27NO4S.C24H32O8/c1-18-9-19(2)11-22(10-18)14-27-13-20-3-5-21(6-4-20)15-30-26(28)23-7-8-24-17-32(29)31-16-25(24)12-23;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-12,27H,13-17H2,1-2H3;1-8H,9-20H2/p+1
InChIKeyRVFWZQHEKHJRDN-UHFFFAOYSA-O
MW899.09 g/mol
LogP6.60
Rot. Bonds7

About (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

(3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 139251912) has the molecular formula C50H60NO12S+ and a molecular weight of 899.09 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
PubChem CID139251912
Molecular FormulaC50H60NO12S+
Molecular Weight899.09 g/mol
Exact Mass898.38
IUPAC Name(3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)c3ccc4c(c3)COS(=O)C4)cc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C26H27NO4S.C24H32O8/c1-18-9-19(2)11-22(10-18)14-27-13-20-3-5-21(6-4-20)15-30-26(28)23-7-8-24-17-32(29)31-16-25(24)12-23;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-12,27H,13-17H2,1-2H3;1-8H,9-20H2/p+1
InChIKeyRVFWZQHEKHJRDN-UHFFFAOYSA-O
XLogP6.60
TPSA143.05 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500899.09
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene with MolForge

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Related Compounds

[4-[(3,5-Dimethylbenzoyl)oxymethyl]phenyl]methyl-[(3,5-dimethylphenyl)methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;hexafluorophosphate;hydrate
CID 139089961
Bis[[4-[6-(4-tritylphenoxy)hexoxy]phenyl]methyl]azanium;(12,19-dioxo-2,5,8,11,20,23,26,29-octaoxa-14,17-dithiatricyclo[28.8.0.032,37]octatriaconta-1(38),30,32,34,36-pentaen-15-yl)methyl 4-methylbenzoate
CID 139251876
Anthracen-9-ylmethyl-[3-(3,5-dimethylbenzoyl)oxypropyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonate
CID 11366642
[Dideuterio-[4-[deuterio-[(3,5-dimethylphenyl)methylamino]methyl]phenyl]methyl] 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene;trifluoromethanesulfonic acid
CID 11557086
[6-[2-(Benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate;hydrochloride
CID 20541927
[6-[2-(Benzylamino)ethyl]-3-(4-methylbenzoyl)oxynaphthalen-2-yl] 4-methylbenzoate
CID 20541928
2-[[4-[(7-Butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 20623444
(2S)-2-[[4-[(7-butyl-2,3-dihydro-1,4-benzodioxin-6-yl)methoxymethyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
CID 59948501
4-{[(S)-4-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-benzylamino]-methyl}-benzoic acid methyl ester
CID 68292864
Methyl 4-[[[4-(2,3-dihydro-1,4-benzodioxin-3-yl)phenyl]methylamino]methyl]benzoate
CID 68292866
methyl 4-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethylamino]-3,4-dihydro-1H-isochromene-7-carboxylate
CID 118040417
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-(3-methylbut-2-en-2-yl)benzamide;2-(4-ethylphenyl)benzenecarbothioic S-acid
CID 144948738

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The IUPAC name of (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 139251912) is (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.
What is the SMILES notation for (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The canonical SMILES for (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is Cc1cc(C)cc(C[NH2+]Cc2ccc(COC(=O)c3ccc4c(c3)COS(=O)C4)cc2)c1.c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The InChIKey is RVFWZQHEKHJRDN-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H27NO4S.C24H32O8/c1-18-9-19(2)11-22(10-18)14-27-13-20-3-5-21(6-4-20)15-30-26(28)23-7-8-24-17-32(29)31-16-25(24)12-23;1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22/h3-12,27H,13-17H2,1-2H3;1-8H,9-20H2/p+1.
What are the key properties of (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
(3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 899.09 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl-[[4-[(3-oxo-1,4-dihydro-2,3λ4-benzoxathiine-7-carbonyl)oxymethyl]phenyl]methyl]azanium;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 139251912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).