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

C30H45N4O2S+ — CID 135998111

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C30H45N4O2S/c1-4-5-6-7-8-9-10-11-12-17-28(35)36-23-34(3)20-18-33(19-21-34)29-25-22-24(2)37-30(25)32-27-16-14-13-15-26(27)31-29/h13-16,22,32H,4-12,17-21,23H2,1-3H3/q+1
InChIKeyPLXWBWDYEHSRBQ-UHFFFAOYSA-N
MW525.78 g/mol
LogP7.38
Rot. Bonds12

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl dodecanoate (PubChem CID 135998111) 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 dodecanoate.

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 dodecanoate
PubChem CID135998111
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 dodecanoate
SMILESCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C30H45N4O2S/c1-4-5-6-7-8-9-10-11-12-17-28(35)36-23-34(3)20-18-33(19-21-34)29-25-22-24(2)37-30(25)32-27-16-14-13-15-26(27)31-29/h13-16,22,32H,4-12,17-21,23H2,1-3H3/q+1
InChIKeyPLXWBWDYEHSRBQ-UHFFFAOYSA-N
XLogP7.38
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.78
LogP ≤ 57.38
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 dodecanoate?
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 dodecanoate (CID 135998111) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl dodecanoate.
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 dodecanoate?
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 dodecanoate is CCCCCCCCCCCC(=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 dodecanoate?
The InChIKey is PLXWBWDYEHSRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45N4O2S/c1-4-5-6-7-8-9-10-11-12-17-28(35)36-23-34(3)20-18-33(19-21-34)29-25-22-24(2)37-30(25)32-27-16-14-13-15-26(27)31-29/h13-16,22,32H,4-12,17-21,23H2,1-3H3/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 dodecanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl dodecanoate has a molecular weight of 525.78 g/mol, XLogP of 7.38, 12 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 dodecanoate is sourced from PubChem (CID 135998111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).