N,N-dioctyldibenzothiophen-1-amine

C28H41NS — CID 159643290

IUPACN,N-dioctyldibenzothiophen-1-amine
SMILESCCCCCCCCN(CCCCCCCC)c1cccc2sc3ccccc3c12
InChIInChI=1S/C28H41NS/c1-3-5-7-9-11-15-22-29(23-16-12-10-8-6-4-2)25-19-17-21-27-28(25)24-18-13-14-20-26(24)30-27/h13-14,17-21H,3-12,15-16,22-23H2,1-2H3
InChIKeyMQQFKHDQSYGDOB-UHFFFAOYSA-N
MW423.71 g/mol
LogP9.58
Rot. Bonds15

About N,N-dioctyldibenzothiophen-1-amine

N,N-dioctyldibenzothiophen-1-amine (PubChem CID 159643290) has the molecular formula C28H41NS and a molecular weight of 423.71 g/mol. Its IUPAC name is N,N-dioctyldibenzothiophen-1-amine.

Molecular Properties

Compound NameN,N-dioctyldibenzothiophen-1-amine
PubChem CID159643290
Molecular FormulaC28H41NS
Molecular Weight423.71 g/mol
Exact Mass423.30
IUPAC NameN,N-dioctyldibenzothiophen-1-amine
SMILESCCCCCCCCN(CCCCCCCC)c1cccc2sc3ccccc3c12
InChIInChI=1S/C28H41NS/c1-3-5-7-9-11-15-22-29(23-16-12-10-8-6-4-2)25-19-17-21-27-28(25)24-18-13-14-20-26(24)30-27/h13-14,17-21H,3-12,15-16,22-23H2,1-2H3
InChIKeyMQQFKHDQSYGDOB-UHFFFAOYSA-N
XLogP9.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(dipentylamino)-2,3-dihydrophthalazine-1,4-dione
CID 10403545
N,N-dimethyldibenzothiophen-1-amine;ethane
CID 157496126
2-(dioctadecylamino)phenol
CID 67178725
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
anthracene;dibenzothiophene;nonadecane
CID 87963246
2-chloro-N,N-dihexylaniline
CID 139723528
N-methyl-N-phenyldibenzothiophen-1-amine
CID 137491193
1-decylthioxanthen-9-one
CID 69239065
1-[(2S)-hexan-2-yl]dibenzothiophene
CID 122642723
N,N-dihexyl-2-methoxyaniline
CID 59373144
2-methoxy-N,N-di(pentadecyl)aniline
CID 139723453
N-(4-methylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 156521449

Frequently Asked Questions

What is the IUPAC name of N,N-dioctyldibenzothiophen-1-amine?
The IUPAC name of N,N-dioctyldibenzothiophen-1-amine (CID 159643290) is N,N-dioctyldibenzothiophen-1-amine.
What is the SMILES notation for N,N-dioctyldibenzothiophen-1-amine?
The canonical SMILES for N,N-dioctyldibenzothiophen-1-amine is CCCCCCCCN(CCCCCCCC)c1cccc2sc3ccccc3c12.
What is the InChIKey of N,N-dioctyldibenzothiophen-1-amine?
The InChIKey is MQQFKHDQSYGDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NS/c1-3-5-7-9-11-15-22-29(23-16-12-10-8-6-4-2)25-19-17-21-27-28(25)24-18-13-14-20-26(24)30-27/h13-14,17-21H,3-12,15-16,22-23H2,1-2H3.
What are the key properties of N,N-dioctyldibenzothiophen-1-amine?
N,N-dioctyldibenzothiophen-1-amine has a molecular weight of 423.71 g/mol, XLogP of 9.58, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dioctyldibenzothiophen-1-amine is sourced from PubChem (CID 159643290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).