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

C72H115ClN2O4S2 — CID 158128317

IUPAChexadecanoyl 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
SMILESCCCCCCCCCCCCCCCC(=O)Cl.CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIInChI=1S/C37H59NO2S.C19H25NOS.C16H31ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37(39)40-36-23-19-21-32-31-33(25-26-35(32)36)38(28-4-2)29-27-34-22-20-30-41-34;1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h19-23,30,33H,3-18,24-29,31H2,1-2H3;3-7,13,16,21H,2,8-12,14H2,1H3;2-15H2,1H3/t33-;16-;/m00./s1
InChIKeyFSLMWEHMMAPJRA-QDUDGMDRSA-N
MW1172.31 g/mol
LogP21.23
Rot. Bonds43

About 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

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 (PubChem CID 158128317) has the molecular formula C72H115ClN2O4S2 and a molecular weight of 1172.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namehexadecanoyl 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
PubChem CID158128317
Molecular FormulaC72H115ClN2O4S2
Molecular Weight1172.31 g/mol
Exact Mass1170.80
IUPAC Namehexadecanoyl 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
SMILESCCCCCCCCCCCCCCCC(=O)Cl.CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1
InChIInChI=1S/C37H59NO2S.C19H25NOS.C16H31ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37(39)40-36-23-19-21-32-31-33(25-26-35(32)36)38(28-4-2)29-27-34-22-20-30-41-34;1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h19-23,30,33H,3-18,24-29,31H2,1-2H3;3-7,13,16,21H,2,8-12,14H2,1H3;2-15H2,1H3/t33-;16-;/m00./s1
InChIKeyFSLMWEHMMAPJRA-QDUDGMDRSA-N
XLogP21.23
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds43
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.31
LogP ≤ 521.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] dodecanoate
CID 118668160
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 5-methyltridecanoate
CID 118668185
(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
[(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
[6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl] 4,6,7,8-tetramethyldecanoate
CID 118668416
[(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
hydrogen phosphate;bis((6S)-6-[propyl(2-thiophen-2-ylethyl)amino]-5,6,7,8-tetrahydronaphthalen-1-ol)
CID 50916842

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCCCCC(=O)Cl.CCCCCCCCCCCCCCCCCC(=O)Oc1cccc2c1CC[C@H](N(CCC)CCc1cccs1)C2.CCCN(CCc1cccs1)[C@H]1CCc2c(O)cccc2C1.
What is the InChIKey of 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?
The InChIKey is FSLMWEHMMAPJRA-QDUDGMDRSA-N. The full InChI is InChI=1S/C37H59NO2S.C19H25NOS.C16H31ClO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24-37(39)40-36-23-19-21-32-31-33(25-26-35(32)36)38(28-4-2)29-27-34-22-20-30-41-34;1-2-11-20(12-10-17-6-4-13-22-17)16-8-9-18-15(14-16)5-3-7-19(18)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h19-23,30,33H,3-18,24-29,31H2,1-2H3;3-7,13,16,21H,2,8-12,14H2,1H3;2-15H2,1H3/t33-;16-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1172.31 g/mol, XLogP of 21.23, 43 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158128317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).