amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium

C28H40N3O5+ — CID 19787286

IUPACamino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium
SMILESCCCCOC(=O)O[N+](N)(C(=O)OCCCC)C(C)c1ccc2c(c1)CCCN2Cc1ccccc1
InChIInChI=1S/C28H40N3O5/c1-4-6-18-34-27(32)31(29,36-28(33)35-19-7-5-2)22(3)24-15-16-26-25(20-24)14-11-17-30(26)21-23-12-9-8-10-13-23/h8-10,12-13,15-16,20,22H,4-7,11,14,17-19,21,29H2,1-3H3/q+1
InChIKeyQYZRCGZMDARFCL-UHFFFAOYSA-N
MW498.64 g/mol
LogP6.20
Rot. Bonds10

About amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium

amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium (PubChem CID 19787286) has the molecular formula C28H40N3O5+ and a molecular weight of 498.64 g/mol. Its IUPAC name is amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium.

Molecular Properties

Compound Nameamino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium
PubChem CID19787286
Molecular FormulaC28H40N3O5+
Molecular Weight498.64 g/mol
Exact Mass498.30
IUPAC Nameamino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium
SMILESCCCCOC(=O)O[N+](N)(C(=O)OCCCC)C(C)c1ccc2c(c1)CCCN2Cc1ccccc1
InChIInChI=1S/C28H40N3O5/c1-4-6-18-34-27(32)31(29,36-28(33)35-19-7-5-2)22(3)24-15-16-26-25(20-24)14-11-17-30(26)21-23-12-9-8-10-13-23/h8-10,12-13,15-16,20,22H,4-7,11,14,17-19,21,29H2,1-3H3/q+1
InChIKeyQYZRCGZMDARFCL-UHFFFAOYSA-N
XLogP6.20
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.64
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)-2,2,2-trifluoroethanol
CID 160670575
1-(1-pentyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102661907
N-[1-[(4-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinolin-6-yl]acetamide
CID 71811966
N-ethyl-1-(1-pentyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102662084
N-ethyl-1-(1-hexyl-3,4-dihydro-2H-quinolin-6-yl)ethanamine
CID 102662070
1-benzyl-6-[3-(4-phenylpiperazin-1-yl)propoxy]-3,4-dihydro-2H-quinoline
CID 44589460
(2R)-1-(1-benzyl-2,3-dihydroindol-5-yl)propan-2-amine
CID 125041450
1-[1-(pyrimidin-2-ylmethyl)-3,4-dihydro-2H-quinolin-6-yl]ethanamine
CID 102661948
4-[6-[1-(ethylamino)ethyl]-3,4-dihydro-2H-quinolin-1-yl]butan-1-ol
CID 102662106
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060
4-[[6-(1,3-diiminopropan-2-yl)-3,4-dihydro-2H-quinolin-1-yl]methyl]benzamide
CID 123808114
2,2,2-trifluoroethyl 1-benzyl-2,3-dihydroindole-5-carboxylate
CID 156703137

Frequently Asked Questions

What is the IUPAC name of amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium?
The IUPAC name of amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium (CID 19787286) is amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium.
What is the SMILES notation for amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium?
The canonical SMILES for amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium is CCCCOC(=O)O[N+](N)(C(=O)OCCCC)C(C)c1ccc2c(c1)CCCN2Cc1ccccc1.
What is the InChIKey of amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium?
The InChIKey is QYZRCGZMDARFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N3O5/c1-4-6-18-34-27(32)31(29,36-28(33)35-19-7-5-2)22(3)24-15-16-26-25(20-24)14-11-17-30(26)21-23-12-9-8-10-13-23/h8-10,12-13,15-16,20,22H,4-7,11,14,17-19,21,29H2,1-3H3/q+1.
What are the key properties of amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium?
amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium has a molecular weight of 498.64 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for amino-[1-(1-benzyl-3,4-dihydro-2H-quinolin-6-yl)ethyl]-butoxycarbonyl-butoxycarbonyloxyazanium is sourced from PubChem (CID 19787286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).