tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate

C17H29N2O2+ — CID 68563528

IUPACtert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
SMILESCc1cc[n+](CCCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-15-9-13-19(14-10-15)12-8-6-5-7-11-18-16(20)21-17(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3/p+1
InChIKeyFUOYFDYTMNFPGV-UHFFFAOYSA-O
MW293.43 g/mol
LogP3.37
Rot. Bonds7

About tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate

tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate (PubChem CID 68563528) has the molecular formula C17H29N2O2+ and a molecular weight of 293.43 g/mol. Its IUPAC name is tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
PubChem CID68563528
Molecular FormulaC17H29N2O2+
Molecular Weight293.43 g/mol
Exact Mass293.22
IUPAC Nametert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate
SMILESCc1cc[n+](CCCCCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H28N2O2/c1-15-9-13-19(14-10-15)12-8-6-5-7-11-18-16(20)21-17(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3/p+1
InChIKeyFUOYFDYTMNFPGV-UHFFFAOYSA-O
XLogP3.37
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
4-methyl-1-[8-(4-methylpyridin-1-ium-1-yl)octyl]pyridin-1-ium
CID 10813744
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[5-(methylamino)pentyl]carbamate
CID 87263201
5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylazanium
CID 7019265
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-(12-bromododecyl)carbamate
CID 4206147
4-methyl-2-[12-[(2-methylpropan-2-yl)oxycarbonylamino]dodecyl]benzenesulfonic acid
CID 175345201
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
tert-butyl N-[3-[5-(N-hydroxy-4-methylanilino)oxypentoxy]propyl]carbamate
CID 139356835

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate (CID 68563528) is tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate is Cc1cc[n+](CCCCCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate?
The InChIKey is FUOYFDYTMNFPGV-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H28N2O2/c1-15-9-13-19(14-10-15)12-8-6-5-7-11-18-16(20)21-17(2,3)4/h9-10,13-14H,5-8,11-12H2,1-4H3/p+1.
What are the key properties of tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate?
tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate has a molecular weight of 293.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(4-methylpyridin-1-ium-1-yl)hexyl]carbamate is sourced from PubChem (CID 68563528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).