[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate

C40H67N4O2S+ — CID 53259275

IUPAC[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3NC3=C2C=S(C)C3)CC1
InChIInChI=1S/C40H67N4O2S/c1-5-7-9-11-13-15-17-19-23-34(24-20-18-16-14-12-10-8-6-2)40(45)46-33-44(3)29-27-43(28-30-44)39-35-31-47(4)32-38(35)41-36-25-21-22-26-37(36)42-39/h21-22,25-26,31,34,41H,5-20,23-24,27-30,32-33H2,1-4H3/q+1
InChIKeyNJXXFGZQDGYKCC-UHFFFAOYSA-N
MW668.07 g/mol
LogP10.05
Rot. Bonds21

About [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate

[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate (PubChem CID 53259275) has the molecular formula C40H67N4O2S+ and a molecular weight of 668.07 g/mol. Its IUPAC name is [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate.

Molecular Properties

Compound Name[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate
PubChem CID53259275
Molecular FormulaC40H67N4O2S+
Molecular Weight668.07 g/mol
Exact Mass667.50
IUPAC Name[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate
SMILESCCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3NC3=C2C=S(C)C3)CC1
InChIInChI=1S/C40H67N4O2S/c1-5-7-9-11-13-15-17-19-23-34(24-20-18-16-14-12-10-8-6-2)40(45)46-33-44(3)29-27-43(28-30-44)39-35-31-47(4)32-38(35)41-36-25-21-22-26-37(36)42-39/h21-22,25-26,31,34,41H,5-20,23-24,27-30,32-33H2,1-4H3/q+1
InChIKeyNJXXFGZQDGYKCC-UHFFFAOYSA-N
XLogP10.05
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.07
LogP ≤ 510.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate?
The IUPAC name of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate (CID 53259275) is [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate.
What is the SMILES notation for [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate?
The canonical SMILES for [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate is CCCCCCCCCCC(CCCCCCCCCC)C(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3NC3=C2C=S(C)C3)CC1.
What is the InChIKey of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate?
The InChIKey is NJXXFGZQDGYKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67N4O2S/c1-5-7-9-11-13-15-17-19-23-34(24-20-18-16-14-12-10-8-6-2)40(45)46-33-44(3)29-27-43(28-30-44)39-35-31-47(4)32-38(35)41-36-25-21-22-26-37(36)42-39/h21-22,25-26,31,34,41H,5-20,23-24,27-30,32-33H2,1-4H3/q+1.
What are the key properties of [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate?
[1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate has a molecular weight of 668.07 g/mol, XLogP of 10.05, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2-methyl-1,10-dihydrothieno[3,4-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl 2-decyldodecanoate is sourced from PubChem (CID 53259275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).