6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C48H68ClN5O8S10 — CID 159032417

IUPAC6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
SMILESCOC(=O)CCCCCN.COC(=O)CCCCCNC(=O)c1ccccc1.NCCCCCC(=O)O.OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1.S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C21H21ClN2O.C14H19NO3.C7H15NO2.C6H13NO2.S10/c22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19;1-18-13(16)10-6-3-7-11-15-14(17)12-8-4-2-5-9-12;1-10-7(9)5-3-2-4-6-8;7-5-3-1-2-4-6(8)9;1-3-5-7-9-10-8-6-4-2/h1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2;2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,17);2-6,8H2,1H3;1-5,7H2,(H,8,9);
InChIKeyJVAUFHOFVWTGHK-UHFFFAOYSA-N
MW1199.22 g/mol
LogP8.13
Rot. Bonds20

About 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 159032417) has the molecular formula C48H68ClN5O8S10 and a molecular weight of 1199.22 g/mol. Its IUPAC name is 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

Compound Name6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
PubChem CID159032417
Molecular FormulaC48H68ClN5O8S10
Molecular Weight1199.22 g/mol
Exact Mass1197.20
IUPAC Name6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
SMILESCOC(=O)CCCCCN.COC(=O)CCCCCNC(=O)c1ccccc1.NCCCCCC(=O)O.OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1.S=S=S=S=S=S=S=S=S=S
InChIInChI=1S/C21H21ClN2O.C14H19NO3.C7H15NO2.C6H13NO2.S10/c22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19;1-18-13(16)10-6-3-7-11-15-14(17)12-8-4-2-5-9-12;1-10-7(9)5-3-2-4-6-8;7-5-3-1-2-4-6(8)9;1-3-5-7-9-10-8-6-4-2/h1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2;2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,17);2-6,8H2,1H3;1-5,7H2,(H,8,9);
InChIKeyJVAUFHOFVWTGHK-UHFFFAOYSA-N
XLogP8.13
TPSA216.19 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.22
LogP ≤ 58.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The IUPAC name of 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 159032417) is 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.
What is the SMILES notation for 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The canonical SMILES for 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is COC(=O)CCCCCN.COC(=O)CCCCCNC(=O)c1ccccc1.NCCCCCC(=O)O.OC(c1cc(-c2ccc(Cl)cc2)nc2ccccc12)C1CCCCN1.S=S=S=S=S=S=S=S=S=S.
What is the InChIKey of 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
The InChIKey is JVAUFHOFVWTGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O.C14H19NO3.C7H15NO2.C6H13NO2.S10/c22-15-10-8-14(9-11-15)20-13-17(16-5-1-2-6-18(16)24-20)21(25)19-7-3-4-12-23-19;1-18-13(16)10-6-3-7-11-15-14(17)12-8-4-2-5-9-12;1-10-7(9)5-3-2-4-6-8;7-5-3-1-2-4-6(8)9;1-3-5-7-9-10-8-6-4-2/h1-2,5-6,8-11,13,19,21,23,25H,3-4,7,12H2;2,4-5,8-9H,3,6-7,10-11H2,1H3,(H,15,17);2-6,8H2,1H3;1-5,7H2,(H,8,9);.
What are the key properties of 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?
6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1199.22 g/mol, XLogP of 8.13, 20 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoic acid;[2-(4-chlorophenyl)quinolin-4-yl]-piperidin-2-ylmethanol;methyl 6-aminohexanoate;methyl 6-benzamidohexanoate;sulfanylidene-[[[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 159032417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).