1-tritylsulfanyldodecan-6-amine

C31H41NS — CID 23042213

IUPAC1-tritylsulfanyldodecan-6-amine
SMILESCCCCCCC(N)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H41NS/c1-2-3-4-15-24-30(32)25-16-8-17-26-33-31(27-18-9-5-10-19-27,28-20-11-6-12-21-28)29-22-13-7-14-23-29/h5-7,9-14,18-23,30H,2-4,8,15-17,24-26,32H2,1H3
InChIKeyYVRPSWNDMDJDOH-UHFFFAOYSA-N
MW459.74 g/mol
LogP8.57
Rot. Bonds15

About 1-tritylsulfanyldodecan-6-amine

1-tritylsulfanyldodecan-6-amine (PubChem CID 23042213) has the molecular formula C31H41NS and a molecular weight of 459.74 g/mol. Its IUPAC name is 1-tritylsulfanyldodecan-6-amine.

Molecular Properties

Compound Name1-tritylsulfanyldodecan-6-amine
PubChem CID23042213
Molecular FormulaC31H41NS
Molecular Weight459.74 g/mol
Exact Mass459.30
IUPAC Name1-tritylsulfanyldodecan-6-amine
SMILESCCCCCCC(N)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H41NS/c1-2-3-4-15-24-30(32)25-16-8-17-26-33-31(27-18-9-5-10-19-27,28-20-11-6-12-21-28)29-22-13-7-14-23-29/h5-7,9-14,18-23,30H,2-4,8,15-17,24-26,32H2,1H3
InChIKeyYVRPSWNDMDJDOH-UHFFFAOYSA-N
XLogP8.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.74
LogP ≤ 58.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,13-bis(tritylsulfanyl)tridecan-7-amine
CID 138687409
5-tritylsulfanylpentan-1-amine
CID 71533766
[(hexyldisulfanyl)-diphenylmethyl]benzene
CID 56622231
3,3-diphenylhenicosan-4-amine;hydrochloride
CID 173426885
2-methyl-2-phenylnonan-3-amine
CID 63420123
2-hydroxy-6-tritylsulfanylhexanoic acid
CID 156778472
3-ethyl-3-phenyltricosan-4-amine
CID 21316172
2,2-diphenyloctadecan-3-amine;hydrochloride
CID 173427037
3-ethyl-3-phenylheptadecan-4-amine;hydrochloride
CID 173450724
pentacosan-7-amine
CID 88938409
nonapentacontan-30-amine
CID 118952570
(2-butyl-1,1-diphenyldecyl)benzene
CID 150177254

Frequently Asked Questions

What is the IUPAC name of 1-tritylsulfanyldodecan-6-amine?
The IUPAC name of 1-tritylsulfanyldodecan-6-amine (CID 23042213) is 1-tritylsulfanyldodecan-6-amine.
What is the SMILES notation for 1-tritylsulfanyldodecan-6-amine?
The canonical SMILES for 1-tritylsulfanyldodecan-6-amine is CCCCCCC(N)CCCCCSC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-tritylsulfanyldodecan-6-amine?
The InChIKey is YVRPSWNDMDJDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NS/c1-2-3-4-15-24-30(32)25-16-8-17-26-33-31(27-18-9-5-10-19-27,28-20-11-6-12-21-28)29-22-13-7-14-23-29/h5-7,9-14,18-23,30H,2-4,8,15-17,24-26,32H2,1H3.
What are the key properties of 1-tritylsulfanyldodecan-6-amine?
1-tritylsulfanyldodecan-6-amine has a molecular weight of 459.74 g/mol, XLogP of 8.57, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tritylsulfanyldodecan-6-amine is sourced from PubChem (CID 23042213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).