N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid

C25H29NO4S — CID 70091397

IUPACN-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid
SMILESCN(CCCCSc1cccc2ccccc12)CCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H27NS.C2H2O4/c1-24(18-16-20-10-3-2-4-11-20)17-7-8-19-25-23-15-9-13-21-12-5-6-14-22(21)23;3-1(4)2(5)6/h2-6,9-15H,7-8,16-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyZCPRXOHSMPQIDV-UHFFFAOYSA-N
MW439.58 g/mol
LogP5.04
Rot. Bonds9

About N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid

N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid (PubChem CID 70091397) has the molecular formula C25H29NO4S and a molecular weight of 439.58 g/mol. Its IUPAC name is N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid
PubChem CID70091397
Molecular FormulaC25H29NO4S
Molecular Weight439.58 g/mol
Exact Mass439.18
IUPAC NameN-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid
SMILESCN(CCCCSc1cccc2ccccc12)CCc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C23H27NS.C2H2O4/c1-24(18-16-20-10-3-2-4-11-20)17-7-8-19-25-23-15-9-13-21-12-5-6-14-22(21)23;3-1(4)2(5)6/h2-6,9-15H,7-8,16-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyZCPRXOHSMPQIDV-UHFFFAOYSA-N
XLogP5.04
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid?
The IUPAC name of N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid (CID 70091397) is N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid.
What is the SMILES notation for N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid?
The canonical SMILES for N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid is CN(CCCCSc1cccc2ccccc12)CCc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid?
The InChIKey is ZCPRXOHSMPQIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NS.C2H2O4/c1-24(18-16-20-10-3-2-4-11-20)17-7-8-19-25-23-15-9-13-21-12-5-6-14-22(21)23;3-1(4)2(5)6/h2-6,9-15H,7-8,16-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid?
N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid has a molecular weight of 439.58 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-naphthalen-1-ylsulfanyl-N-(2-phenylethyl)butan-1-amine;oxalic acid is sourced from PubChem (CID 70091397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).