4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid

C28H40N2O5S — CID 172753131

IUPAC4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
SMILESCCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(c1)C(O)CCN2CC1CC2(COC2)C1
InChIInChI=1S/C16H21NO5S.C12H19N/c18-15-3-4-17(8-11-6-16(7-11)9-22-10-16)14-2-1-12(5-13(14)15)23(19,20)21;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h1-2,5,11,15,18H,3-4,6-10H2,(H,19,20,21);5-8,10,13H,4,9H2,1-3H3
InChIKeyKQOVXEWYNCXNMY-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.92
Rot. Bonds7

About 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid

4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid (PubChem CID 172753131) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid.

Molecular Properties

Compound Name4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
PubChem CID172753131
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
SMILESCCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(c1)C(O)CCN2CC1CC2(COC2)C1
InChIInChI=1S/C16H21NO5S.C12H19N/c18-15-3-4-17(8-11-6-16(7-11)9-22-10-16)14-2-1-12(5-13(14)15)23(19,20)21;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h1-2,5,11,15,18H,3-4,6-10H2,(H,19,20,21);5-8,10,13H,4,9H2,1-3H3
InChIKeyKQOVXEWYNCXNMY-UHFFFAOYSA-N
XLogP4.92
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(1H-pyrazol-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172775730
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(pyrimidin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172778906
N-(4-ethylphenyl)-4-hydroxy-1-[(3-methyloxetan-3-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420910
N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420902
4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
CID 135328878
1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420911
4-ethyl-N-(2-methylpropyl)aniline;3-(morpholin-4-ylmethyl)-1-(oxan-2-yl)indazole-6-sulfonic acid
CID 172776176
tert-butyl 4-[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]piperidine-1-carboxylate;N-(4-ethylphenyl)-1-[(4-fluorooxan-4-yl)methyl]-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide;N-(4-ethylphenyl)-4-hydroxy-1-[(4-methyloxan-4-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 157197513
N-(2-methylpropyl)-4-piperidin-1-ylsulfonylaniline
CID 735445
4-ethylsulfonyl-N-(2-methylpropyl)aniline
CID 43453340
N-benzyl-4-(2-methylpropylamino)benzenesulfonamide
CID 735448
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
The IUPAC name of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid (CID 172753131) is 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid.
What is the SMILES notation for 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
The canonical SMILES for 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid is CCc1ccc(NCC(C)C)cc1.O=S(=O)(O)c1ccc2c(c1)C(O)CCN2CC1CC2(COC2)C1.
What is the InChIKey of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
The InChIKey is KQOVXEWYNCXNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S.C12H19N/c18-15-3-4-17(8-11-6-16(7-11)9-22-10-16)14-2-1-12(5-13(14)15)23(19,20)21;1-4-11-5-7-12(8-6-11)13-9-10(2)3/h1-2,5,11,15,18H,3-4,6-10H2,(H,19,20,21);5-8,10,13H,4,9H2,1-3H3.
What are the key properties of 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid?
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid has a molecular weight of 516.70 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid is sourced from PubChem (CID 172753131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).