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

C28H41N4O2S+ — CID 135998113

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctanoate
SMILESCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C28H41N4O2S/c1-6-7-8-11-14-28(3,4)27(33)34-20-32(5)17-15-31(16-18-32)25-22-19-21(2)35-26(22)30-24-13-10-9-12-23(24)29-25/h9-10,12-13,19,30H,6-8,11,14-18,20H2,1-5H3/q+1
InChIKeyGQWVWGCWFXAFOY-UHFFFAOYSA-N
MW497.73 g/mol
LogP6.45
Rot. Bonds8

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctanoate (PubChem CID 135998113) has the molecular formula C28H41N4O2S+ and a molecular weight of 497.73 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-dimethyloctanoate.

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-dimethyloctanoate
PubChem CID135998113
Molecular FormulaC28H41N4O2S+
Molecular Weight497.73 g/mol
Exact Mass497.29
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-dimethyloctanoate
SMILESCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C28H41N4O2S/c1-6-7-8-11-14-28(3,4)27(33)34-20-32(5)17-15-31(16-18-32)25-22-19-21(2)35-26(22)30-24-13-10-9-12-23(24)29-25/h9-10,12-13,19,30H,6-8,11,14-18,20H2,1-5H3/q+1
InChIKeyGQWVWGCWFXAFOY-UHFFFAOYSA-N
XLogP6.45
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 56.45
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-dimethyloctanoate?
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-dimethyloctanoate (CID 135998113) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctanoate.
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-dimethyloctanoate?
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-dimethyloctanoate is CCCCCCC(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-dimethyloctanoate?
The InChIKey is GQWVWGCWFXAFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N4O2S/c1-6-7-8-11-14-28(3,4)27(33)34-20-32(5)17-15-31(16-18-32)25-22-19-21(2)35-26(22)30-24-13-10-9-12-23(24)29-25/h9-10,12-13,19,30H,6-8,11,14-18,20H2,1-5H3/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-dimethyloctanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyloctanoate has a molecular weight of 497.73 g/mol, XLogP of 6.45, 8 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-dimethyloctanoate is sourced from PubChem (CID 135998113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).