[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride

C17H27ClN2O2 — CID 11045651

IUPAC[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride
SMILESCCCCCCN(C)C(=O)Oc1ccc2c(c1)C([NH3+])CC2.[Cl-]
InChIInChI=1S/C17H26N2O2.ClH/c1-3-4-5-6-11-19(2)17(20)21-14-9-7-13-8-10-16(18)15(13)12-14;/h7,9,12,16H,3-6,8,10-11,18H2,1-2H3;1H
InChIKeyIPKUVOPJWHTCMT-UHFFFAOYSA-N
MW326.87 g/mol
LogP-0.07
Rot. Bonds6

About [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride

[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride (PubChem CID 11045651) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride.

Molecular Properties

Compound Name[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride
PubChem CID11045651
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Name[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride
SMILESCCCCCCN(C)C(=O)Oc1ccc2c(c1)C([NH3+])CC2.[Cl-]
InChIInChI=1S/C17H26N2O2.ClH/c1-3-4-5-6-11-19(2)17(20)21-14-9-7-13-8-10-16(18)15(13)12-14;/h7,9,12,16H,3-6,8,10-11,18H2,1-2H3;1H
InChIKeyIPKUVOPJWHTCMT-UHFFFAOYSA-N
XLogP-0.07
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 5-0.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate
CID 10980623
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-butyl-N-methylcarbamate;hydrochloride
CID 45265585
[(3R)-3-hydroxy-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 68829372
[6-[ethyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]-methylazanium chloride
CID 11011533
tert-butyl N-methyl-N-[6-[methyl(propyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]carbamate
CID 11810576
[3-[(prop-2-ynylamino)methyl]-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 143554102
phenyl N-butyl-N-methylcarbamate
CID 564973
[3-(propylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-(hydroxymethyl)carbamate
CID 143532702
methyl N-hexyl-N-methylcarbamate
CID 14923771
[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N,N-dimethylcarbamate
CID 15908437
2,3-dihydroxybutanedioic acid;[3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 73033832
2,3-dihydroxybutanedioic acid;[(3R)-3-(prop-2-ynylamino)-2,3-dihydro-1H-inden-5-yl] N-ethyl-N-methylcarbamate
CID 11625965

Frequently Asked Questions

What is the IUPAC name of [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride?
The IUPAC name of [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride (CID 11045651) is [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride.
What is the SMILES notation for [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride?
The canonical SMILES for [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride is CCCCCCN(C)C(=O)Oc1ccc2c(c1)C([NH3+])CC2.[Cl-].
What is the InChIKey of [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride?
The InChIKey is IPKUVOPJWHTCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2.ClH/c1-3-4-5-6-11-19(2)17(20)21-14-9-7-13-8-10-16(18)15(13)12-14;/h7,9,12,16H,3-6,8,10-11,18H2,1-2H3;1H.
What are the key properties of [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride?
[6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride has a molecular weight of 326.87 g/mol, XLogP of -0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[hexyl(methyl)carbamoyl]oxy-2,3-dihydro-1H-inden-1-yl]azanium chloride is sourced from PubChem (CID 11045651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).