6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate

C40H57N2O12S2- — CID 157314232

IUPAC6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.NCCCCCC(=O)O.NCCCCCC(=O)OCc1ccccc1.O.OCc1ccccc1
InChIInChI=1S/C13H19NO2.2C7H8O3S.C7H8O.C6H13NO2.H2O/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;2*1-6-2-4-7(5-3-6)11(8,9)10;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(8)9;/h1,3-4,7-8H,2,5-6,9-11,14H2;2*2-5H,1H3,(H,8,9,10);1-5,8H,6H2;1-5,7H2,(H,8,9);1H2/p-1
InChIKeyGHWCYPQKYAHBNO-UHFFFAOYSA-M
MW822.03 g/mol
LogP5.33
Rot. Bonds15

About 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate

6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate (PubChem CID 157314232) has the molecular formula C40H57N2O12S2- and a molecular weight of 822.03 g/mol. Its IUPAC name is 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate.

Molecular Properties

Compound Name6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate
PubChem CID157314232
Molecular FormulaC40H57N2O12S2-
Molecular Weight822.03 g/mol
Exact Mass821.34
IUPAC Name6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate
SMILESCc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.NCCCCCC(=O)O.NCCCCCC(=O)OCc1ccccc1.O.OCc1ccccc1
InChIInChI=1S/C13H19NO2.2C7H8O3S.C7H8O.C6H13NO2.H2O/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;2*1-6-2-4-7(5-3-6)11(8,9)10;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(8)9;/h1,3-4,7-8H,2,5-6,9-11,14H2;2*2-5H,1H3,(H,8,9,10);1-5,8H,6H2;1-5,7H2,(H,8,9);1H2/p-1
InChIKeyGHWCYPQKYAHBNO-UHFFFAOYSA-M
XLogP5.33
TPSA278.94 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500822.03
LogP ≤ 55.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate?
The IUPAC name of 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate (CID 157314232) is 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate.
What is the SMILES notation for 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate?
The canonical SMILES for 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.NCCCCCC(=O)O.NCCCCCC(=O)OCc1ccccc1.O.OCc1ccccc1.
What is the InChIKey of 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate?
The InChIKey is GHWCYPQKYAHBNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19NO2.2C7H8O3S.C7H8O.C6H13NO2.H2O/c14-10-6-2-5-9-13(15)16-11-12-7-3-1-4-8-12;2*1-6-2-4-7(5-3-6)11(8,9)10;8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(8)9;/h1,3-4,7-8H,2,5-6,9-11,14H2;2*2-5H,1H3,(H,8,9,10);1-5,8H,6H2;1-5,7H2,(H,8,9);1H2/p-1.
What are the key properties of 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate?
6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate has a molecular weight of 822.03 g/mol, XLogP of 5.33, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-aminohexanoic acid;benzyl 6-aminohexanoate;4-methylbenzenesulfonate;4-methylbenzenesulfonic acid;phenylmethanol;hydrate is sourced from PubChem (CID 157314232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).