[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate

C31H47NO2S — CID 118668160

IUPAC[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cccc2c1CCC(N(CCC)CCc1cccs1)C2
InChIInChI=1S/C31H47NO2S/c1-3-5-6-7-8-9-10-11-12-18-31(33)34-30-17-13-15-26-25-27(19-20-29(26)30)32(22-4-2)23-21-28-16-14-24-35-28/h13-17,24,27H,3-12,18-23,25H2,1-2H3
InChIKeyUNHDBPPKLQNXBZ-UHFFFAOYSA-N
MW497.79 g/mol
LogP8.39
Rot. Bonds17

About [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate (PubChem CID 118668160) has the molecular formula C31H47NO2S and a molecular weight of 497.79 g/mol. Its IUPAC name is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate.

Molecular Properties

Compound Name[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
PubChem CID118668160
Molecular FormulaC31H47NO2S
Molecular Weight497.79 g/mol
Exact Mass497.33
IUPAC Name[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)Oc1cccc2c1CCC(N(CCC)CCc1cccs1)C2
InChIInChI=1S/C31H47NO2S/c1-3-5-6-7-8-9-10-11-12-18-31(33)34-30-17-13-15-26-25-27(19-20-29(26)30)32(22-4-2)23-21-28-16-14-24-35-28/h13-17,24,27H,3-12,18-23,25H2,1-2H3
InChIKeyUNHDBPPKLQNXBZ-UHFFFAOYSA-N
XLogP8.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.79
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
CID 118668185
hexadecanoyl chloride;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] octadecanoate
CID 158128317
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[18-(ethylamino)-18-oxooctadecanoyl]amino]propanoate
CID 170427764
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 2-amino-2-hydroxyacetate
CID 146526991
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4-benzamidobutanoate
CID 175230911
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] benzoate
CID 118668198
[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3-[[12-(tert-butylamino)-12-oxododecanoyl]amino]propanoate
CID 170428134
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 3,4-diethylheptanoate
CID 118668125
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] cyclohexanecarboxylate
CID 118668418
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4,6,7,8-tetramethyldecanoate
CID 118668416
(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid;(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol;[(6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 158912436
[7-(dipropylamino)-5,6,7,8-tetrahydronaphthalen-1-yl] octanoate
CID 118668200

Frequently Asked Questions

What is the IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate?
The IUPAC name of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate (CID 118668160) is [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate.
What is the SMILES notation for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate?
The canonical SMILES for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate is CCCCCCCCCCCC(=O)Oc1cccc2c1CCC(N(CCC)CCc1cccs1)C2.
What is the InChIKey of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate?
The InChIKey is UNHDBPPKLQNXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO2S/c1-3-5-6-7-8-9-10-11-12-18-31(33)34-30-17-13-15-26-25-27(19-20-29(26)30)32(22-4-2)23-21-28-16-14-24-35-28/h13-17,24,27H,3-12,18-23,25H2,1-2H3.
What are the key properties of [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate?
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate has a molecular weight of 497.79 g/mol, XLogP of 8.39, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate is sourced from PubChem (CID 118668160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).