4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride

C37H52Cl2N3O5S+ — CID 23317444

IUPAC4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride
SMILESCOc1cc(CCN2CCN(CCCCOc3ccccc3[N+]3(C(C)C)Sc4ccccc4C(C)C3=O)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C37H50N3O5S.2ClH/c1-27(2)40(37(41)28(3)30-13-7-10-16-35(30)46-40)31-14-8-9-15-32(31)45-24-12-11-18-38-20-22-39(23-21-38)19-17-29-25-33(42-4)36(44-6)34(26-29)43-5;;/h7-10,13-16,25-28H,11-12,17-24H2,1-6H3;2*1H/q+1;;
InChIKeyMTOCQOZOEMFTFT-UHFFFAOYSA-N
MW721.81 g/mol
LogP7.64
Rot. Bonds14

About 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride

4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride (PubChem CID 23317444) has the molecular formula C37H52Cl2N3O5S+ and a molecular weight of 721.81 g/mol. Its IUPAC name is 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride.

Molecular Properties

Compound Name4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride
PubChem CID23317444
Molecular FormulaC37H52Cl2N3O5S+
Molecular Weight721.81 g/mol
Exact Mass720.30
IUPAC Name4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride
SMILESCOc1cc(CCN2CCN(CCCCOc3ccccc3[N+]3(C(C)C)Sc4ccccc4C(C)C3=O)CC2)cc(OC)c1OC.Cl.Cl
InChIInChI=1S/C37H50N3O5S.2ClH/c1-27(2)40(37(41)28(3)30-13-7-10-16-35(30)46-40)31-14-8-9-15-32(31)45-24-12-11-18-38-20-22-39(23-21-38)19-17-29-25-33(42-4)36(44-6)34(26-29)43-5;;/h7-10,13-16,25-28H,11-12,17-24H2,1-6H3;2*1H/q+1;;
InChIKeyMTOCQOZOEMFTFT-UHFFFAOYSA-N
XLogP7.64
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.81
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[5-chloro-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-4H-1,2-benzothiazin-2-ium-3-one
CID 23317471
4-methyl-3-oxido-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,3-benzothiazine
CID 88643499
4-methyl-2-[2-[4-[4-[methyl-[2-(3,4,5-trimethoxyphenyl)ethyl]amino]piperidin-1-yl]butoxy]phenyl]-1,1-dioxo-2-propan-2-yl-4H-1λ6,2-benzothiazin-2-ium-3-one
CID 19834081
2-[3-methoxy-2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-2,4-dimethyl-3-oxido-4H-1,3-benzothiazine
CID 88678570
3-oxido-4-phenyl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-3,4-dihydro-2H-1,3-benzothiazin-3-ium
CID 88678760
1-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 3070229
1-[4-[2-(2-fluorophenoxy)ethyl]piperazin-1-yl]-3-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 67298802
(2R)-4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]but-2-ynoxy]phenyl]-1,4-benzothiazin-3-one
CID 18645629
1,4-bis[5-(3,4,5-trimethoxyphenyl)pentyl]-1,4-diazepane
CID 15227840
1-methyl-4-[3-(3,4,5-trimethoxyphenyl)propyl]piperazine
CID 170862320
5-[2-[4-(2-methoxyphenyl)piperidin-1-yl]ethyl]-1,3-dihydroindol-2-one
CID 14819328
1-[2-(3,4,5-trimethoxyphenyl)ethyl]-2,5-dihydropyrrole;hydrochloride
CID 3046364

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride?
The IUPAC name of 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride (CID 23317444) is 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride.
What is the SMILES notation for 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride?
The canonical SMILES for 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride is COc1cc(CCN2CCN(CCCCOc3ccccc3[N+]3(C(C)C)Sc4ccccc4C(C)C3=O)CC2)cc(OC)c1OC.Cl.Cl.
What is the InChIKey of 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride?
The InChIKey is MTOCQOZOEMFTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N3O5S.2ClH/c1-27(2)40(37(41)28(3)30-13-7-10-16-35(30)46-40)31-14-8-9-15-32(31)45-24-12-11-18-38-20-22-39(23-21-38)19-17-29-25-33(42-4)36(44-6)34(26-29)43-5;;/h7-10,13-16,25-28H,11-12,17-24H2,1-6H3;2*1H/q+1;;.
What are the key properties of 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride?
4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride has a molecular weight of 721.81 g/mol, XLogP of 7.64, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-propan-2-yl-2-[2-[4-[4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazin-1-yl]butoxy]phenyl]-4H-1,2-benzothiazin-2-ium-3-one;dihydrochloride is sourced from PubChem (CID 23317444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).