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

C36H57N4O2S+ — CID 135998144

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C36H57N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(41)42-29-40(3)26-24-39(25-27-40)35-31-28-30(2)43-36(31)38-33-22-20-19-21-32(33)37-35/h19-22,28,38H,4-18,23-27,29H2,1-3H3/q+1
InChIKeyQBTTUBCKSWWELL-UHFFFAOYSA-N
MW609.95 g/mol
LogP9.72
Rot. Bonds18

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl octadecanoate (PubChem CID 135998144) has the molecular formula C36H57N4O2S+ and a molecular weight of 609.95 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 octadecanoate.

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 octadecanoate
PubChem CID135998144
Molecular FormulaC36H57N4O2S+
Molecular Weight609.95 g/mol
Exact Mass609.42
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C36H57N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(41)42-29-40(3)26-24-39(25-27-40)35-31-28-30(2)43-36(31)38-33-22-20-19-21-32(33)37-35/h19-22,28,38H,4-18,23-27,29H2,1-3H3/q+1
InChIKeyQBTTUBCKSWWELL-UHFFFAOYSA-N
XLogP9.72
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.95
LogP ≤ 59.72
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 octadecanoate?
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 octadecanoate (CID 135998144) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl octadecanoate.
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 octadecanoate?
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 octadecanoate is CCCCCCCCCCCCCCCCCC(=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 octadecanoate?
The InChIKey is QBTTUBCKSWWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(41)42-29-40(3)26-24-39(25-27-40)35-31-28-30(2)43-36(31)38-33-22-20-19-21-32(33)37-35/h19-22,28,38H,4-18,23-27,29H2,1-3H3/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 octadecanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl octadecanoate has a molecular weight of 609.95 g/mol, XLogP of 9.72, 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 octadecanoate is sourced from PubChem (CID 135998144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).