9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one

C31H40N2OS — CID 58166020

IUPAC9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one
SMILESCN(CCN)CCCCCC(=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40N2OS/c1-33(25-23-32)24-13-5-12-21-30(34)22-14-26-35-31(27-15-6-2-7-16-27,28-17-8-3-9-18-28)29-19-10-4-11-20-29/h2-4,6-11,15-20H,5,12-14,21-26,32H2,1H3
InChIKeyQFTDVCPDIRDKCZ-UHFFFAOYSA-N
MW488.74 g/mol
LogP6.51
Rot. Bonds16

About 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one

9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one (PubChem CID 58166020) has the molecular formula C31H40N2OS and a molecular weight of 488.74 g/mol. Its IUPAC name is 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one.

Molecular Properties

Compound Name9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one
PubChem CID58166020
Molecular FormulaC31H40N2OS
Molecular Weight488.74 g/mol
Exact Mass488.29
IUPAC Name9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one
SMILESCN(CCN)CCCCCC(=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H40N2OS/c1-33(25-23-32)24-13-5-12-21-30(34)22-14-26-35-31(27-15-6-2-7-16-27,28-17-8-3-9-18-28)29-19-10-4-11-20-29/h2-4,6-11,15-20H,5,12-14,21-26,32H2,1H3
InChIKeyQFTDVCPDIRDKCZ-UHFFFAOYSA-N
XLogP6.51
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.74
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-hydroxy-6-tritylsulfanylhexan-2-one
CID 59179865
5-tritylsulfanylpentan-1-amine
CID 71533766
5-[bis(6-tritylsulfanylhexyl)amino]-5-oxopentanoic acid
CID 118906869
ethane-1,1,1-triamine;N-[3-oxo-8-sulfanyl-1,1-bis(6-sulfanylhexanoylamino)octyl]-6-sulfanylhexanamide;N-[3-oxo-8-tritylsulfanyl-1,1-bis(6-tritylsulfanylhexanoylamino)octyl]-6-tritylsulfanylhexanamide;6-tritylsulfanylhexanoic acid
CID 159470895
methyl 6-[[2-oxo-2-(2-tritylsulfanylethylamino)ethyl]-(2-tritylsulfanylethyl)amino]hexanoate
CID 70271339
1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
2-[5-aminopentyl(methyl)amino]-N-phenylacetamide
CID 107207153
8-[methyl(5-oxooctyl)amino]octan-4-one
CID 159906719
2-tritylsulfanylethanethiol
CID 59035458
1-tritylsulfanyldodecan-6-amine
CID 23042213
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352

Frequently Asked Questions

What is the IUPAC name of 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one?
The IUPAC name of 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one (CID 58166020) is 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one.
What is the SMILES notation for 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one?
The canonical SMILES for 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one is CN(CCN)CCCCCC(=O)CCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one?
The InChIKey is QFTDVCPDIRDKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N2OS/c1-33(25-23-32)24-13-5-12-21-30(34)22-14-26-35-31(27-15-6-2-7-16-27,28-17-8-3-9-18-28)29-19-10-4-11-20-29/h2-4,6-11,15-20H,5,12-14,21-26,32H2,1H3.
What are the key properties of 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one?
9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one has a molecular weight of 488.74 g/mol, XLogP of 6.51, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-aminoethyl(methyl)amino]-1-tritylsulfanylnonan-4-one is sourced from PubChem (CID 58166020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).