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

C32H49N4O2S+ — CID 135998154

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C32H49N4O2S/c1-5-7-9-11-15-26(16-12-10-8-6-2)32(37)38-24-36(4)21-19-35(20-22-36)30-27-23-25(3)39-31(27)34-29-18-14-13-17-28(29)33-30/h13-14,17-18,23,26,34H,5-12,15-16,19-22,24H2,1-4H3/q+1
InChIKeyMLIUPGUYUPZGJN-UHFFFAOYSA-N
MW553.84 g/mol
LogP8.01
Rot. Bonds13

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-hexyloctanoate (PubChem CID 135998154) 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 2-hexyloctanoate.

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-hexyloctanoate
PubChem CID135998154
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 2-hexyloctanoate
SMILESCCCCCCC(CCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C32H49N4O2S/c1-5-7-9-11-15-26(16-12-10-8-6-2)32(37)38-24-36(4)21-19-35(20-22-36)30-27-23-25(3)39-31(27)34-29-18-14-13-17-28(29)33-30/h13-14,17-18,23,26,34H,5-12,15-16,19-22,24H2,1-4H3/q+1
InChIKeyMLIUPGUYUPZGJN-UHFFFAOYSA-N
XLogP8.01
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.84
LogP ≤ 58.01
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 2-hexyloctanoate?
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-hexyloctanoate (CID 135998154) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-hexyloctanoate.
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-hexyloctanoate?
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-hexyloctanoate is CCCCCCC(CCCCCC)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-hexyloctanoate?
The InChIKey is MLIUPGUYUPZGJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N4O2S/c1-5-7-9-11-15-26(16-12-10-8-6-2)32(37)38-24-36(4)21-19-35(20-22-36)30-27-23-25(3)39-31(27)34-29-18-14-13-17-28(29)33-30/h13-14,17-18,23,26,34H,5-12,15-16,19-22,24H2,1-4H3/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-hexyloctanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-hexyloctanoate has a molecular weight of 553.84 g/mol, XLogP of 8.01, 13 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-hexyloctanoate is sourced from PubChem (CID 135998154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).