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

C32H49N4O2S+ — CID 135998129

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C32H49N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30(37)38-25-36(3)22-20-35(21-23-36)31-27-24-26(2)39-32(27)34-29-18-16-15-17-28(29)33-31/h15-18,24,34H,4-14,19-23,25H2,1-3H3/q+1
InChIKeyZNQXSMFPJRZWCY-UHFFFAOYSA-N
MW553.84 g/mol
LogP8.16
Rot. Bonds14

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl tetradecanoate (PubChem CID 135998129) has the molecular formula C32H49N4O2S+ and a molecular weight of 553.84 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 tetradecanoate.

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 tetradecanoate
PubChem CID135998129
Molecular FormulaC32H49N4O2S+
Molecular Weight553.84 g/mol
Exact Mass553.36
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C32H49N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30(37)38-25-36(3)22-20-35(21-23-36)31-27-24-26(2)39-32(27)34-29-18-16-15-17-28(29)33-31/h15-18,24,34H,4-14,19-23,25H2,1-3H3/q+1
InChIKeyZNQXSMFPJRZWCY-UHFFFAOYSA-N
XLogP8.16
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 58.16
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 tetradecanoate?
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 tetradecanoate (CID 135998129) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl tetradecanoate.
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 tetradecanoate?
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 tetradecanoate is CCCCCCCCCCCCCC(=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 tetradecanoate?
The InChIKey is ZNQXSMFPJRZWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-19-30(37)38-25-36(3)22-20-35(21-23-36)31-27-24-26(2)39-32(27)34-29-18-16-15-17-28(29)33-31/h15-18,24,34H,4-14,19-23,25H2,1-3H3/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 tetradecanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl tetradecanoate has a molecular weight of 553.84 g/mol, XLogP of 8.16, 14 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 tetradecanoate is sourced from PubChem (CID 135998129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).