benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate

C20H24NO2+ — CID 123439371

IUPACbenzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate
SMILESC[N+]1(C(=O)OCc2ccccc2)CCCCc2ccccc2C1
InChIInChI=1S/C20H24NO2/c1-21(20(22)23-16-17-9-3-2-4-10-17)14-8-7-12-18-11-5-6-13-19(18)15-21/h2-6,9-11,13H,7-8,12,14-16H2,1H3/q+1
InChIKeyUGMPRFATFSIZEL-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.31
Rot. Bonds2

About benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate

benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate (PubChem CID 123439371) has the molecular formula C20H24NO2+ and a molecular weight of 310.42 g/mol. Its IUPAC name is benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate.

Molecular Properties

Compound Namebenzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate
PubChem CID123439371
Molecular FormulaC20H24NO2+
Molecular Weight310.42 g/mol
Exact Mass310.18
IUPAC Namebenzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate
SMILESC[N+]1(C(=O)OCc2ccccc2)CCCCc2ccccc2C1
InChIInChI=1S/C20H24NO2/c1-21(20(22)23-16-17-9-3-2-4-10-17)14-8-7-12-18-11-5-6-13-19(18)15-21/h2-6,9-11,13H,7-8,12,14-16H2,1H3/q+1
InChIKeyUGMPRFATFSIZEL-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-(2-aminoacetyl)aziridin-1-ium-1-carboxylate
CID 88750413
(1R)-1-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-2-carboxylic acid
CID 90115827
carbonic acid;1,2,3,4-tetrahydronaphthalene
CID 175229813
benzyl N-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamate
CID 91450815
benzyl acetate
CID 8785
benzyl 2-(3,4-dihydro-2H-quinolin-1-yl)propanoate
CID 139697216
benzyl 5,6,7,8,9,10-hexahydrocycloocta[d]pyridazine-4-carboxylate
CID 134337070
(2R)-3-hydroxy-2-methyl-1-phenylmethoxycarbonylpyrrolidin-1-ium-1-carboxylic acid
CID 54353737
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl benzoate
CID 2345
(2S)-4-oxo-1,1-bis(phenylmethoxycarbonyl)pyrrolidin-1-ium-2-carboxylic acid
CID 89487100
dibenzyl thiolane-2,5-dicarboxylate
CID 14993194

Frequently Asked Questions

What is the IUPAC name of benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate?
The IUPAC name of benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate (CID 123439371) is benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate.
What is the SMILES notation for benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate?
The canonical SMILES for benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate is C[N+]1(C(=O)OCc2ccccc2)CCCCc2ccccc2C1.
What is the InChIKey of benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate?
The InChIKey is UGMPRFATFSIZEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24NO2/c1-21(20(22)23-16-17-9-3-2-4-10-17)14-8-7-12-18-11-5-6-13-19(18)15-21/h2-6,9-11,13H,7-8,12,14-16H2,1H3/q+1.
What are the key properties of benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate?
benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate has a molecular weight of 310.42 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-methyl-3,4,5,6-tetrahydro-1H-2-benzazocin-2-ium-2-carboxylate is sourced from PubChem (CID 123439371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).