[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate

C25H45N3O4S — CID 93019402

IUPAC[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCCC[C@H](CC)C(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC
InChIInChI=1S/C25H45N3O4S/c1-8-13-14-21(9-2)25(29)28(18-17-26(6)7)20-22-15-16-23(27(10-3)11-4)19-24(22)32-33(30,31)12-5/h15-16,19,21H,8-14,17-18,20H2,1-7H3/t21-/m0/s1
InChIKeyPRYNFEWVCYVKLG-NRFANRHFSA-N
MW483.72 g/mol
LogP4.37
Rot. Bonds16

About [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate

[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (PubChem CID 93019402) has the molecular formula C25H45N3O4S and a molecular weight of 483.72 g/mol. Its IUPAC name is [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.

Molecular Properties

Compound Name[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
PubChem CID93019402
Molecular FormulaC25H45N3O4S
Molecular Weight483.72 g/mol
Exact Mass483.31
IUPAC Name[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate
SMILESCCCC[C@H](CC)C(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC
InChIInChI=1S/C25H45N3O4S/c1-8-13-14-21(9-2)25(29)28(18-17-26(6)7)20-22-15-16-23(27(10-3)11-4)19-24(22)32-33(30,31)12-5/h15-16,19,21H,8-14,17-18,20H2,1-7H3/t21-/m0/s1
InChIKeyPRYNFEWVCYVKLG-NRFANRHFSA-N
XLogP4.37
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.72
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[[butanoyl-[2-(dimethylamino)ethyl]amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 46111020
[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2-methylphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 46111218
[4-[[2-(dimethylamino)ethyl-[(2R)-2-ethylhexanoyl]amino]methyl]phenyl] 4-fluorobenzenesulfonate
CID 93019397
[2-[[[(2R)-butan-2-yl]-(2-fluorobenzoyl)amino]methyl]-5-(diethylamino)phenyl] ethanesulfonate
CID 93302234
[5-(diethylamino)-2-[[(3-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]methyl]phenyl] ethanesulfonate
CID 46135490
[5-(diethylamino)-2-[[2-methoxyethyl-[(2-methoxyphenyl)carbamoyl]amino]methyl]phenyl] ethanesulfonate
CID 83282578
[5-(diethylamino)-2-[[2-methylpropanoyl(2-methylpropyl)amino]methyl]phenyl] 3,4-dichlorobenzenesulfonate
CID 83279834
[2-[[tert-butylcarbamoyl(2-methylpropyl)amino]methyl]-5-(diethylamino)phenyl] 3,4-dichlorobenzenesulfonate
CID 83272545
[2-[[butan-2-yl(propan-2-ylcarbamoyl)amino]methyl]-5-(diethylamino)phenyl] methanesulfonate
CID 42812166
4-[3-(dimethylamino)propyl]-N,N-diethyl-3-methoxyaniline
CID 170865901
N-[(2-chlorophenyl)methyl]-2-ethyl-N-(2-pyridin-2-ylethyl)hexanamide
CID 42696835
N-[(4-aminophenyl)methyl]-2-ethyl-N-propylhexanamide
CID 43459457

Frequently Asked Questions

What is the IUPAC name of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The IUPAC name of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate (CID 93019402) is [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate.
What is the SMILES notation for [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The canonical SMILES for [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is CCCC[C@H](CC)C(=O)N(CCN(C)C)Cc1ccc(N(CC)CC)cc1OS(=O)(=O)CC.
What is the InChIKey of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
The InChIKey is PRYNFEWVCYVKLG-NRFANRHFSA-N. The full InChI is InChI=1S/C25H45N3O4S/c1-8-13-14-21(9-2)25(29)28(18-17-26(6)7)20-22-15-16-23(27(10-3)11-4)19-24(22)32-33(30,31)12-5/h15-16,19,21H,8-14,17-18,20H2,1-7H3/t21-/m0/s1.
What are the key properties of [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate?
[5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate has a molecular weight of 483.72 g/mol, XLogP of 4.37, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(diethylamino)-2-[[2-(dimethylamino)ethyl-[(2S)-2-ethylhexanoyl]amino]methyl]phenyl] ethanesulfonate is sourced from PubChem (CID 93019402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).