bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide

C47H71IN6O9 — CID 173184966

IUPACbis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide
SMILESCC(C)[n+]1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)[n+]1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.O=C([O-])N1CCC(Oc2ccncc2)CC1.[I-]
InChIInChI=1S/2C18H29N2O3.C11H14N2O3.HI/c2*1-14(2)19-10-6-15(7-11-19)22-16-8-12-20(13-9-16)17(21)23-18(3,4)5;14-11(15)13-7-3-10(4-8-13)16-9-1-5-12-6-2-9;/h2*6-7,10-11,14,16H,8-9,12-13H2,1-5H3;1-2,5-6,10H,3-4,7-8H2,(H,14,15);1H/q2*+1;;/p-2
InChIKeyIXTQIUWPJSNGJG-UHFFFAOYSA-L
MW991.02 g/mol
LogP3.94
Rot. Bonds8

About bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide

bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide (PubChem CID 173184966) has the molecular formula C47H71IN6O9 and a molecular weight of 991.02 g/mol. Its IUPAC name is bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide.

Molecular Properties

Compound Namebis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide
PubChem CID173184966
Molecular FormulaC47H71IN6O9
Molecular Weight991.02 g/mol
Exact Mass990.43
IUPAC Namebis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide
SMILESCC(C)[n+]1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)[n+]1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.O=C([O-])N1CCC(Oc2ccncc2)CC1.[I-]
InChIInChI=1S/2C18H29N2O3.C11H14N2O3.HI/c2*1-14(2)19-10-6-15(7-11-19)22-16-8-12-20(13-9-16)17(21)23-18(3,4)5;14-11(15)13-7-3-10(4-8-13)16-9-1-5-12-6-2-9;/h2*6-7,10-11,14,16H,8-9,12-13H2,1-5H3;1-2,5-6,10H,3-4,7-8H2,(H,14,15);1H/q2*+1;;/p-2
InChIKeyIXTQIUWPJSNGJG-UHFFFAOYSA-L
XLogP3.94
TPSA150.79 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500991.02
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-1-oxo-1-(4-pyridin-4-yloxypiperidin-1-yl)propan-2-yl]carbamate
CID 124727874
3-chloro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxypyridine-4-carboxylic acid
CID 130406230
tert-butyl 4-[[4-[(1R)-1-hydroxyethyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 124636303
tert-butyl 4-[3-[(1R)-1-hydroxyethyl]phenoxy]piperidine-1-carboxylate
CID 124636293
tert-butyl 4-(4-bromosulfanylphenoxy)piperidine-1-carboxylate
CID 18700263
tert-butyl 4-[4-(hydroxymethyl)phenoxy]piperidine-1-carboxylate
CID 22632413
tert-butyl 4-[(2,6-dichloro-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 139300514
tert-butyl 4-[(6-bromo-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 119087105
tert-butyl 4-(4-amino-2,3,5,6-tetradeuteriophenoxy)piperidine-1-carboxylate
CID 165111874
tert-butyl 4-[(5-methyl-3-pyridinyl)oxy]piperidine-1-carboxylate
CID 145472944
tert-butyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]piperidine-1-carboxylate
CID 23366945
2-methoxy-2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 70065571

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide?
The IUPAC name of bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide (CID 173184966) is bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide.
What is the SMILES notation for bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide?
The canonical SMILES for bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide is CC(C)[n+]1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.CC(C)[n+]1ccc(OC2CCN(C(=O)OC(C)(C)C)CC2)cc1.O=C([O-])N1CCC(Oc2ccncc2)CC1.[I-].
What is the InChIKey of bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide?
The InChIKey is IXTQIUWPJSNGJG-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H29N2O3.C11H14N2O3.HI/c2*1-14(2)19-10-6-15(7-11-19)22-16-8-12-20(13-9-16)17(21)23-18(3,4)5;14-11(15)13-7-3-10(4-8-13)16-9-1-5-12-6-2-9;/h2*6-7,10-11,14,16H,8-9,12-13H2,1-5H3;1-2,5-6,10H,3-4,7-8H2,(H,14,15);1H/q2*+1;;/p-2.
What are the key properties of bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide?
bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide has a molecular weight of 991.02 g/mol, XLogP of 3.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 4-(1-propan-2-ylpyridin-1-ium-4-yl)oxypiperidine-1-carboxylate);4-pyridin-4-yloxypiperidine-1-carboxylate;iodide is sourced from PubChem (CID 173184966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).