(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

C33H51N2O6S+ — CID 59890343

IUPAC(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccc(OCCOCCN3CC[N+](C)(C)CC3)cc2)[C@H]1O
InChIInChI=1S/C33H51N2O6S/c1-6-8-15-33(7-2)25-42(37,38)30-24-28(39-5)13-14-29(30)31(32(33)36)26-9-11-27(12-10-26)41-23-22-40-21-18-34-16-19-35(3,4)20-17-34/h9-14,24,31-32,36H,6-8,15-23,25H2,1-5H3/q+1/t31-,32-,33?/m1/s1
InChIKeyKPIUJTJHCKOUFA-NWBPNMJXSA-N
MW603.85 g/mol
LogP4.35
Rot. Bonds13

About (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol

(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (PubChem CID 59890343) has the molecular formula C33H51N2O6S+ and a molecular weight of 603.85 g/mol. Its IUPAC name is (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.

Molecular Properties

Compound Name(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
PubChem CID59890343
Molecular FormulaC33H51N2O6S+
Molecular Weight603.85 g/mol
Exact Mass603.35
IUPAC Name(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol
SMILESCCCCC1(CC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccc(OCCOCCN3CC[N+](C)(C)CC3)cc2)[C@H]1O
InChIInChI=1S/C33H51N2O6S/c1-6-8-15-33(7-2)25-42(37,38)30-24-28(39-5)13-14-29(30)31(32(33)36)26-9-11-27(12-10-26)41-23-22-40-21-18-34-16-19-35(3,4)20-17-34/h9-14,24,31-32,36H,6-8,15-23,25H2,1-5H3/q+1/t31-,32-,33?/m1/s1
InChIKeyKPIUJTJHCKOUFA-NWBPNMJXSA-N
XLogP4.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.85
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The IUPAC name of (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol (CID 59890343) is (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol.
What is the SMILES notation for (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The canonical SMILES for (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is CCCCC1(CC)CS(=O)(=O)c2cc(OC)ccc2[C@@H](c2ccc(OCCOCCN3CC[N+](C)(C)CC3)cc2)[C@H]1O.
What is the InChIKey of (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
The InChIKey is KPIUJTJHCKOUFA-NWBPNMJXSA-N. The full InChI is InChI=1S/C33H51N2O6S/c1-6-8-15-33(7-2)25-42(37,38)30-24-28(39-5)13-14-29(30)31(32(33)36)26-9-11-27(12-10-26)41-23-22-40-21-18-34-16-19-35(3,4)20-17-34/h9-14,24,31-32,36H,6-8,15-23,25H2,1-5H3/q+1/t31-,32-,33?/m1/s1.
What are the key properties of (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol?
(4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol has a molecular weight of 603.85 g/mol, XLogP of 4.35, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-3-butyl-5-[4-[2-[2-(4,4-dimethylpiperazin-4-ium-1-yl)ethoxy]ethoxy]phenyl]-3-ethyl-8-methoxy-1,1-dioxo-4,5-dihydro-2H-1λ6-benzothiepin-4-ol is sourced from PubChem (CID 59890343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).