[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate

C36H59N4O2S+ — CID 58335220

IUPAC[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC[N+]1(C)CCN(C2Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C36H59N4O2S/c1-5-7-9-11-13-15-19-30(20-16-14-12-10-8-6-2)36(41)42-28-40(4)25-23-39(24-26-40)34-31-27-29(3)43-35(31)38-33-22-18-17-21-32(33)37-34/h17-18,21-22,27,30,34,37-38H,5-16,19-20,23-26,28H2,1-4H3/q+1
InChIKeyAYKFZBTZCBNMDQ-UHFFFAOYSA-N
MW611.96 g/mol
LogP9.60
Rot. Bonds18

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

[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate (PubChem CID 58335220) has the molecular formula C36H59N4O2S+ and a molecular weight of 611.96 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate.

Molecular Properties

Compound Name[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate
PubChem CID58335220
Molecular FormulaC36H59N4O2S+
Molecular Weight611.96 g/mol
Exact Mass611.44
IUPAC Name[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate
SMILESCCCCCCCCC(CCCCCCCC)C(=O)OC[N+]1(C)CCN(C2Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C36H59N4O2S/c1-5-7-9-11-13-15-19-30(20-16-14-12-10-8-6-2)36(41)42-28-40(4)25-23-39(24-26-40)34-31-27-29(3)43-35(31)38-33-22-18-17-21-32(33)37-34/h17-18,21-22,27,30,34,37-38H,5-16,19-20,23-26,28H2,1-4H3/q+1
InChIKeyAYKFZBTZCBNMDQ-UHFFFAOYSA-N
XLogP9.60
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 59.60
H-Bond Donors ≤ 52
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-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate?
The IUPAC name of [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate (CID 58335220) is [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate.
What is the SMILES notation for [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate?
The canonical SMILES for [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate is CCCCCCCCC(CCCCCCCC)C(=O)OC[N+]1(C)CCN(C2Nc3ccccc3Nc3sc(C)cc32)CC1.
What is the InChIKey of [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate?
The InChIKey is AYKFZBTZCBNMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H59N4O2S/c1-5-7-9-11-13-15-19-30(20-16-14-12-10-8-6-2)36(41)42-28-40(4)25-23-39(24-26-40)34-31-27-29(3)43-35(31)38-33-22-18-17-21-32(33)37-34/h17-18,21-22,27,30,34,37-38H,5-16,19-20,23-26,28H2,1-4H3/q+1.
What are the key properties of [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate?
[1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate has a molecular weight of 611.96 g/mol, XLogP of 9.60, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2-methyl-5,10-dihydro-4H-thieno[3,2-c][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-octyldecanoate is sourced from PubChem (CID 58335220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).