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

C30H45N4O2S+ — CID 135998148

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyldecanoate
SMILESCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C30H45N4O2S/c1-6-7-8-9-10-13-16-30(3,4)29(35)36-22-34(5)19-17-33(18-20-34)27-24-21-23(2)37-28(24)32-26-15-12-11-14-25(26)31-27/h11-12,14-15,21,32H,6-10,13,16-20,22H2,1-5H3/q+1
InChIKeyKUKMSOJMRUUXPL-UHFFFAOYSA-N
MW525.78 g/mol
LogP7.23
Rot. Bonds10

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyldecanoate (PubChem CID 135998148) has the molecular formula C30H45N4O2S+ and a molecular weight of 525.78 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-dimethyldecanoate.

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-dimethyldecanoate
PubChem CID135998148
Molecular FormulaC30H45N4O2S+
Molecular Weight525.78 g/mol
Exact Mass525.33
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-dimethyldecanoate
SMILESCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C30H45N4O2S/c1-6-7-8-9-10-13-16-30(3,4)29(35)36-22-34(5)19-17-33(18-20-34)27-24-21-23(2)37-28(24)32-26-15-12-11-14-25(26)31-27/h11-12,14-15,21,32H,6-10,13,16-20,22H2,1-5H3/q+1
InChIKeyKUKMSOJMRUUXPL-UHFFFAOYSA-N
XLogP7.23
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 57.23
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'}

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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-dimethyldecanoate?
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-dimethyldecanoate (CID 135998148) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyldecanoate.
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-dimethyldecanoate?
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-dimethyldecanoate is CCCCCCCCC(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-dimethyldecanoate?
The InChIKey is KUKMSOJMRUUXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N4O2S/c1-6-7-8-9-10-13-16-30(3,4)29(35)36-22-34(5)19-17-33(18-20-34)27-24-21-23(2)37-28(24)32-26-15-12-11-14-25(26)31-27/h11-12,14-15,21,32H,6-10,13,16-20,22H2,1-5H3/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-dimethyldecanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyldecanoate has a molecular weight of 525.78 g/mol, XLogP of 7.23, 10 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-dimethyldecanoate is sourced from PubChem (CID 135998148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).