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

C38H61N4O2S+ — CID 135998127

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C38H61N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36(43)44-31-42(3)28-26-41(27-29-42)37-33-30-32(2)45-38(33)40-35-24-22-21-23-34(35)39-37/h21-24,30,40H,4-20,25-29,31H2,1-3H3/q+1
InChIKeyXIBDRUJQPGEUGB-UHFFFAOYSA-N
MW638.00 g/mol
LogP10.50
Rot. Bonds20

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl icosanoate (PubChem CID 135998127) 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 icosanoate.

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 icosanoate
PubChem CID135998127
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 icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C38H61N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36(43)44-31-42(3)28-26-41(27-29-42)37-33-30-32(2)45-38(33)40-35-24-22-21-23-34(35)39-37/h21-24,30,40H,4-20,25-29,31H2,1-3H3/q+1
InChIKeyXIBDRUJQPGEUGB-UHFFFAOYSA-N
XLogP10.50
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.00
LogP ≤ 510.50
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 icosanoate?
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 icosanoate (CID 135998127) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl icosanoate.
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 icosanoate?
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 icosanoate is CCCCCCCCCCCCCCCCCCCC(=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 icosanoate?
The InChIKey is XIBDRUJQPGEUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H61N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-36(43)44-31-42(3)28-26-41(27-29-42)37-33-30-32(2)45-38(33)40-35-24-22-21-23-34(35)39-37/h21-24,30,40H,4-20,25-29,31H2,1-3H3/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 icosanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl icosanoate has a molecular weight of 638.00 g/mol, XLogP of 10.50, 20 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 icosanoate is sourced from PubChem (CID 135998127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).