(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine

C30H42N3O6S+ — CID 70027948

IUPAC(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine
SMILESCOc1ccc(COCCCCN2CCC([N+]3(C)c4ccccc4CSC3N)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H38N3O2S.C4H4O4/c1-29(25-8-4-3-7-22(25)20-32-26(29)27)23-13-16-28(17-14-23)15-5-6-18-31-19-21-9-11-24(30-2)12-10-21;5-3(6)1-2-4(7)8/h3-4,7-12,23,26H,5-6,13-20,27H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+
InChIKeyUGSBVAHSQAUIGM-WLHGVMLRSA-N
MW572.75 g/mol
LogP4.29
Rot. Bonds11

About (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine

(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine (PubChem CID 70027948) has the molecular formula C30H42N3O6S+ and a molecular weight of 572.75 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine
PubChem CID70027948
Molecular FormulaC30H42N3O6S+
Molecular Weight572.75 g/mol
Exact Mass572.28
IUPAC Name(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine
SMILESCOc1ccc(COCCCCN2CCC([N+]3(C)c4ccccc4CSC3N)CC2)cc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C26H38N3O2S.C4H4O4/c1-29(25-8-4-3-7-22(25)20-32-26(29)27)23-13-16-28(17-14-23)15-5-6-18-31-19-21-9-11-24(30-2)12-10-21;5-3(6)1-2-4(7)8/h3-4,7-12,23,26H,5-6,13-20,27H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+
InChIKeyUGSBVAHSQAUIGM-WLHGVMLRSA-N
XLogP4.29
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.75
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;N-[1-[3-[2-(4-methoxyphenyl)ethoxy]propyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027023
(Z)-but-2-enedioic acid;N-[1-[4-(4-methoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70197408
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
(E)-but-2-enedioic acid;N-[1-[4-(3,5-dimethoxyphenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70197473
1-methoxy-4-(7-phenylmethoxyheptoxymethyl)benzene
CID 101026265
but-2-enedioic acid;7-[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl]heptanoic acid
CID 67903102
but-2-enedioic acid;N-[1-[4-[2-(4-fluorophenyl)ethoxy]butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70027486
N-[(4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperidine-4-carboxamide
CID 41201070
5-[(4-methoxyphenyl)methoxy]pentanehydrazide
CID 63575038
but-2-enedioic acid;2-(4-methoxyphenyl)-1-phenylpropan-2-amine
CID 67712155
but-2-enedioic acid;N-[1-[4-(3,4-difluorophenoxy)butyl]piperidin-4-yl]-N-methyl-4H-3,1-benzothiazin-2-amine
CID 70196852
5-cyclopropyl-N-[3-[(4-methoxyphenyl)methoxy]propyl]-1-phenyl-1,2,4-triazole-3-carboxamide
CID 86883578

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine?
The IUPAC name of (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine (CID 70027948) is (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine?
The canonical SMILES for (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine is COc1ccc(COCCCCN2CCC([N+]3(C)c4ccccc4CSC3N)CC2)cc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine?
The InChIKey is UGSBVAHSQAUIGM-WLHGVMLRSA-N. The full InChI is InChI=1S/C26H38N3O2S.C4H4O4/c1-29(25-8-4-3-7-22(25)20-32-26(29)27)23-13-16-28(17-14-23)15-5-6-18-31-19-21-9-11-24(30-2)12-10-21;5-3(6)1-2-4(7)8/h3-4,7-12,23,26H,5-6,13-20,27H2,1-2H3;1-2H,(H,5,6)(H,7,8)/q+1;/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine?
(E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine has a molecular weight of 572.75 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-[1-[4-[(4-methoxyphenyl)methoxy]butyl]piperidin-4-yl]-1-methyl-2,4-dihydro-3,1-benzothiazin-1-ium-2-amine is sourced from PubChem (CID 70027948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).