[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium

C37H46NO6S+ — CID 142212066

IUPAC[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
SMILESC#[N+]C(CCCC(C)(C(=O)OCC)c1ccccc1)(CCCC(C)(C(=O)OCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H46NO6S/c1-7-43-33(39)35(4,30-17-11-9-12-18-30)25-15-27-37(38-6,45(41,42)32-23-21-29(3)22-24-32)28-16-26-36(5,34(40)44-8-2)31-19-13-10-14-20-31/h6,9-14,17-24H,7-8,15-16,25-28H2,1-5H3/q+1
InChIKeyPZDHUKKBGPTLCN-UHFFFAOYSA-N
MW632.84 g/mol
LogP7.81
Rot. Bonds16

About [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium

[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium (PubChem CID 142212066) has the molecular formula C37H46NO6S+ and a molecular weight of 632.84 g/mol. Its IUPAC name is [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium.

Molecular Properties

Compound Name[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
PubChem CID142212066
Molecular FormulaC37H46NO6S+
Molecular Weight632.84 g/mol
Exact Mass632.30
IUPAC Name[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium
SMILESC#[N+]C(CCCC(C)(C(=O)OCC)c1ccccc1)(CCCC(C)(C(=O)OCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C37H46NO6S/c1-7-43-33(39)35(4,30-17-11-9-12-18-30)25-15-27-37(38-6,45(41,42)32-23-21-29(3)22-24-32)28-16-26-36(5,34(40)44-8-2)31-19-13-10-14-20-31/h6,9-14,17-24H,7-8,15-16,25-28H2,1-5H3/q+1
InChIKeyPZDHUKKBGPTLCN-UHFFFAOYSA-N
XLogP7.81
TPSA91.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pentadecanedioic acid, 8-isocyano-2,2,14,14-tetramethyl-8-[(4-methylphenyl)sulfonyl]-, 1,15-diethyl ester
CID 11353551
Ethyl 4-(benzenesulfonyl)-2-cyano-2-phenylbutanoate
CID 11660431
Ethyl 2-(4-methylphenyl)sulfonyl-2-(4-phenylphenyl)acetate
CID 11825389
Diethyl 7-isocyano-2,12-dimethyl-7-(4-methylphenyl)sulfonyl-2,12-bis[4-(2-methylpropyl)phenyl]tridecanedioate
CID 11205013
Diethyl 7-isocyano-2,2,12,12-tetramethyl-7-(4-methylphenyl)sulfonyltridecanedioate
CID 11237962
Ethyl 7-isocyano-2,2-dimethyl-7-[(4-methylphenyl)sulfonyl]heptanoate
CID 11268576
2,12-Dimethyl-7-isocyano-2,12-di-p-tolyl-7-(toluene-4-sulfonyl)-tridecanedioic acid diethyl ester
CID 11273960
9-Isocyano-2,2,16,16-tetramethyl-9-(toluene-4-sulfonyl)-heptadecanedioic acid diethyl ester
CID 11387750
Diethyl 10-isocyano-2,2,18,18-tetramethyl-10-(4-methylphenyl)sulfonylnonadecanedioate
CID 11479085
2,10-Dimethyl-6-isocyano-6-(4-tolyl-sulfonyl)-2,10-diphenyl-undecanedioic acid diethyl ester
CID 11490580
8-Isocyano-3,13-dimethyl-8-(4-methylphenyl)sulfonyl-3,13-bis[4-(2-methylpropyl)phenyl]pentadecane-2,14-dione
CID 20631102
8-Isocyano-3,13-dimethyl-3,13-bis(4-methylphenyl)-8-(4-methylphenyl)sulfonylpentadecane-2,14-dione
CID 20631165

Frequently Asked Questions

What is the IUPAC name of [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium?
The IUPAC name of [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium (CID 142212066) is [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium.
What is the SMILES notation for [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium?
The canonical SMILES for [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium is C#[N+]C(CCCC(C)(C(=O)OCC)c1ccccc1)(CCCC(C)(C(=O)OCC)c1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium?
The InChIKey is PZDHUKKBGPTLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46NO6S/c1-7-43-33(39)35(4,30-17-11-9-12-18-30)25-15-27-37(38-6,45(41,42)32-23-21-29(3)22-24-32)28-16-26-36(5,34(40)44-8-2)31-19-13-10-14-20-31/h6,9-14,17-24H,7-8,15-16,25-28H2,1-5H3/q+1.
What are the key properties of [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium?
[1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium has a molecular weight of 632.84 g/mol, XLogP of 7.81, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,11-diethoxy-2,10-dimethyl-6-(4-methylphenyl)sulfonyl-1,11-dioxo-2,10-diphenylundecan-6-yl]-methylidyneazanium is sourced from PubChem (CID 142212066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).