[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate

C38H61N4O2S+ — CID 135998133

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C38H61N4O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-38(3,4)37(43)44-30-42(5)27-25-41(26-28-42)35-32-29-31(2)45-36(32)40-34-23-20-19-22-33(34)39-35/h19-20,22-23,29,40H,6-18,21,24-28,30H2,1-5H3/q+1
InChIKeyYQSSAJCBZPXILM-UHFFFAOYSA-N
MW638.00 g/mol
LogP10.35
Rot. Bonds18

About [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate (PubChem CID 135998133) has the molecular formula C38H61N4O2S+ and a molecular weight of 638.00 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate.

Molecular Properties

Compound Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate
PubChem CID135998133
Molecular FormulaC38H61N4O2S+
Molecular Weight638.00 g/mol
Exact Mass637.45
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate
SMILESCCCCCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C38H61N4O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-38(3,4)37(43)44-30-42(5)27-25-41(26-28-42)35-32-29-31(2)45-36(32)40-34-23-20-19-22-33(34)39-35/h19-20,22-23,29,40H,6-18,21,24-28,30H2,1-5H3/q+1
InChIKeyYQSSAJCBZPXILM-UHFFFAOYSA-N
XLogP10.35
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.00
LogP ≤ 510.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate with MolForge

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Launch Full Analysis

Related Compounds

1-Piperazinecarboxylic acid, 4-(7-fluoro-2-methyl-10H-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-, ethyl ester
CID 135704097
1-Piperazinecarboxylic acid, 4-(2-ethyl-10H-thieno(2,3-b)(1,5)benzodiazepin-4-yl)-, ethyl ester
CID 135746667
ethyl 4-(2-ethyl-7-fluoro-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazine-1-carboxylate
CID 135570622
Olanzapine acetic acid
CID 136375388
olanzapine TBMe hydrate
CID 139146453
10-[4-(3-Decanoyloxypropyl)-1-piperazinyl]-4H-thieno[3,2-b][1,5]benzodiazepine hydrochloride
CID 20387743
[1-Methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate
CID 53259275
[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate
CID 58335220
Octadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71621967
Tetradecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622240
Hexadecanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622241
Icosanoyloxymethyl 2-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-b][1,5]benzodiazepine-10-carboxylate
CID 71622242

Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate?
The IUPAC name of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate (CID 135998133) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate.
What is the SMILES notation for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate?
The canonical SMILES for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate is CCCCCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1.
What is the InChIKey of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate?
The InChIKey is YQSSAJCBZPXILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N4O2S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24-38(3,4)37(43)44-30-42(5)27-25-41(26-28-42)35-32-29-31(2)45-36(32)40-34-23-20-19-22-33(34)39-35/h19-20,22-23,29,40H,6-18,21,24-28,30H2,1-5H3/q+1.
What are the key properties of [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate has a molecular weight of 638.00 g/mol, XLogP of 10.35, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctadecanoate is sourced from PubChem (CID 135998133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).