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

C28H41N4O2S+ — CID 135998146

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C28H41N4O2S/c1-5-7-11-22(12-8-6-2)28(33)34-20-32(4)17-15-31(16-18-32)26-23-19-21(3)35-27(23)30-25-14-10-9-13-24(25)29-26/h9-10,13-14,19,22,30H,5-8,11-12,15-18,20H2,1-4H3/q+1
InChIKeyHXAOAAOUNFNIQE-UHFFFAOYSA-N
MW497.73 g/mol
LogP6.45
Rot. Bonds9

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-butylhexanoate (PubChem CID 135998146) 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-butylhexanoate.

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-butylhexanoate
PubChem CID135998146
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-butylhexanoate
SMILESCCCCC(CCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C28H41N4O2S/c1-5-7-11-22(12-8-6-2)28(33)34-20-32(4)17-15-31(16-18-32)26-23-19-21(3)35-27(23)30-25-14-10-9-13-24(25)29-26/h9-10,13-14,19,22,30H,5-8,11-12,15-18,20H2,1-4H3/q+1
InChIKeyHXAOAAOUNFNIQE-UHFFFAOYSA-N
XLogP6.45
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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': '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-butylhexanoate?
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-butylhexanoate (CID 135998146) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-butylhexanoate.
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-butylhexanoate?
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-butylhexanoate is CCCCC(CCCC)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-butylhexanoate?
The InChIKey is HXAOAAOUNFNIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41N4O2S/c1-5-7-11-22(12-8-6-2)28(33)34-20-32(4)17-15-31(16-18-32)26-23-19-21(3)35-27(23)30-25-14-10-9-13-24(25)29-26/h9-10,13-14,19,22,30H,5-8,11-12,15-18,20H2,1-4H3/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-butylhexanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-butylhexanoate has a molecular weight of 497.73 g/mol, XLogP of 6.45, 9 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-butylhexanoate is sourced from PubChem (CID 135998146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).