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

C34H53N4O2S+ — CID 135998109

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C34H53N4O2S/c1-6-7-8-9-10-11-12-13-14-17-20-34(3,4)33(39)40-26-38(5)23-21-37(22-24-38)31-28-25-27(2)41-32(28)36-30-19-16-15-18-29(30)35-31/h15-16,18-19,25,36H,6-14,17,20-24,26H2,1-5H3/q+1
InChIKeyFZLHCRXVCXSLGP-UHFFFAOYSA-N
MW581.89 g/mol
LogP8.79
Rot. Bonds14

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

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyltetradecanoate (PubChem CID 135998109) has the molecular formula C34H53N4O2S+ and a molecular weight of 581.89 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 2,2-dimethyltetradecanoate.

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 2,2-dimethyltetradecanoate
PubChem CID135998109
Molecular FormulaC34H53N4O2S+
Molecular Weight581.89 g/mol
Exact Mass581.39
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyltetradecanoate
SMILESCCCCCCCCCCCCC(C)(C)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C34H53N4O2S/c1-6-7-8-9-10-11-12-13-14-17-20-34(3,4)33(39)40-26-38(5)23-21-37(22-24-38)31-28-25-27(2)41-32(28)36-30-19-16-15-18-29(30)35-31/h15-16,18-19,25,36H,6-14,17,20-24,26H2,1-5H3/q+1
InChIKeyFZLHCRXVCXSLGP-UHFFFAOYSA-N
XLogP8.79
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.89
LogP ≤ 58.79
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 2,2-dimethyltetradecanoate?
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 2,2-dimethyltetradecanoate (CID 135998109) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyltetradecanoate.
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 2,2-dimethyltetradecanoate?
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 2,2-dimethyltetradecanoate is CCCCCCCCCCCCC(C)(C)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 2,2-dimethyltetradecanoate?
The InChIKey is FZLHCRXVCXSLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H53N4O2S/c1-6-7-8-9-10-11-12-13-14-17-20-34(3,4)33(39)40-26-38(5)23-21-37(22-24-38)31-28-25-27(2)41-32(28)36-30-19-16-15-18-29(30)35-31/h15-16,18-19,25,36H,6-14,17,20-24,26H2,1-5H3/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 2,2-dimethyltetradecanoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2,2-dimethyltetradecanoate has a molecular weight of 581.89 g/mol, XLogP of 8.79, 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 2,2-dimethyltetradecanoate is sourced from PubChem (CID 135998109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).