[(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

C16H24N3O3+ — CID 67195726

IUPAC[(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@H](C)[N+](C)(C(C)=O)c2ccc(N)cc21
InChIInChI=1S/C16H23N3O3/c1-5-18(16(21)22)14-8-10(2)19(4,11(3)20)15-7-6-12(17)9-13(14)15/h6-7,9-10,14H,5,8,17H2,1-4H3/p+1/t10-,14+,19?/m0/s1
InChIKeyYWQMEIMXKKOKMS-SPHQBLFPSA-O
MW306.39 g/mol
LogP2.59
Rot. Bonds2

About [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid

[(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (PubChem CID 67195726) has the molecular formula C16H24N3O3+ and a molecular weight of 306.39 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
PubChem CID67195726
Molecular FormulaC16H24N3O3+
Molecular Weight306.39 g/mol
Exact Mass306.18
IUPAC Name[(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid
SMILESCCN(C(=O)O)[C@@H]1C[C@H](C)[N+](C)(C(C)=O)c2ccc(N)cc21
InChIInChI=1S/C16H23N3O3/c1-5-18(16(21)22)14-8-10(2)19(4,11(3)20)15-7-6-12(17)9-13(14)15/h6-7,9-10,14H,5,8,17H2,1-4H3/p+1/t10-,14+,19?/m0/s1
InChIKeyYWQMEIMXKKOKMS-SPHQBLFPSA-O
XLogP2.59
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The IUPAC name of [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid (CID 67195726) is [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid.
What is the SMILES notation for [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The canonical SMILES for [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is CCN(C(=O)O)[C@@H]1C[C@H](C)[N+](C)(C(C)=O)c2ccc(N)cc21.
What is the InChIKey of [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
The InChIKey is YWQMEIMXKKOKMS-SPHQBLFPSA-O. The full InChI is InChI=1S/C16H23N3O3/c1-5-18(16(21)22)14-8-10(2)19(4,11(3)20)15-7-6-12(17)9-13(14)15/h6-7,9-10,14H,5,8,17H2,1-4H3/p+1/t10-,14+,19?/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid?
[(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid has a molecular weight of 306.39 g/mol, XLogP of 2.59, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-6-amino-1,2-dimethyl-3,4-dihydro-2H-quinolin-1-ium-4-yl]-ethylcarbamic acid is sourced from PubChem (CID 67195726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).