[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate

C36H55N4O2S+ — CID 135998142

IUPAC[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C36H55N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(41)42-29-40(3)26-24-39(25-27-40)35-31-28-30(2)43-36(31)38-33-22-20-19-21-32(33)37-35/h11-12,19-22,28,38H,4-10,13-18,23-27,29H2,1-3H3/q+1/b12-11-
InChIKeyVOWDNSBUNQKZHK-QXMHVHEDSA-N
MW607.93 g/mol
LogP9.49
Rot. Bonds17

About [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate

[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate (PubChem CID 135998142) has the molecular formula C36H55N4O2S+ and a molecular weight of 607.93 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 (Z)-octadec-9-enoate.

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 (Z)-octadec-9-enoate
PubChem CID135998142
Molecular FormulaC36H55N4O2S+
Molecular Weight607.93 g/mol
Exact Mass607.40
IUPAC Name[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC[N+]1(C)CCN(C2=Nc3ccccc3Nc3sc(C)cc32)CC1
InChIInChI=1S/C36H55N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(41)42-29-40(3)26-24-39(25-27-40)35-31-28-30(2)43-36(31)38-33-22-20-19-21-32(33)37-35/h11-12,19-22,28,38H,4-10,13-18,23-27,29H2,1-3H3/q+1/b12-11-
InChIKeyVOWDNSBUNQKZHK-QXMHVHEDSA-N
XLogP9.49
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.93
LogP ≤ 59.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (Z)-octadec-9-enoate?
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 (Z)-octadec-9-enoate (CID 135998142) is [1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate.
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 (Z)-octadec-9-enoate?
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 (Z)-octadec-9-enoate is CCCCCCCC/C=C\CCCCCCCC(=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 (Z)-octadec-9-enoate?
The InChIKey is VOWDNSBUNQKZHK-QXMHVHEDSA-N. The full InChI is InChI=1S/C36H55N4O2S/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-34(41)42-29-40(3)26-24-39(25-27-40)35-31-28-30(2)43-36(31)38-33-22-20-19-21-32(33)37-35/h11-12,19-22,28,38H,4-10,13-18,23-27,29H2,1-3H3/q+1/b12-11-.
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 (Z)-octadec-9-enoate?
[1-methyl-4-(2-methyl-10H-thieno[2,3-b][1,5]benzodiazepin-4-yl)piperazin-1-ium-1-yl]methyl (Z)-octadec-9-enoate has a molecular weight of 607.93 g/mol, XLogP of 9.49, 17 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 (Z)-octadec-9-enoate is sourced from PubChem (CID 135998142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).