7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride

C16H37Cl3N2O6S — CID 159786448

IUPAC7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride
SMILESCO.COC(=O)CCCCCCN.Cl.NCCCCCCC(=O)O.O=S(Cl)Cl
InChIInChI=1S/C8H17NO2.C7H15NO2.CH4O.Cl2OS.ClH/c1-11-8(10)6-4-2-3-5-7-9;8-6-4-2-1-3-5-7(9)10;1-2;1-4(2)3;/h2-7,9H2,1H3;1-6,8H2,(H,9,10);2H,1H3;;1H
InChIKeyFFTZCDWMRFCFDM-UHFFFAOYSA-N
MW491.91 g/mol
LogP3.12
Rot. Bonds12

About 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride

7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride (PubChem CID 159786448) has the molecular formula C16H37Cl3N2O6S and a molecular weight of 491.91 g/mol. Its IUPAC name is 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride.

Molecular Properties

Compound Name7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride
PubChem CID159786448
Molecular FormulaC16H37Cl3N2O6S
Molecular Weight491.91 g/mol
Exact Mass490.14
IUPAC Name7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride
SMILESCO.COC(=O)CCCCCCN.Cl.NCCCCCCC(=O)O.O=S(Cl)Cl
InChIInChI=1S/C8H17NO2.C7H15NO2.CH4O.Cl2OS.ClH/c1-11-8(10)6-4-2-3-5-7-9;8-6-4-2-1-3-5-7(9)10;1-2;1-4(2)3;/h2-7,9H2,1H3;1-6,8H2,(H,9,10);2H,1H3;;1H
InChIKeyFFTZCDWMRFCFDM-UHFFFAOYSA-N
XLogP3.12
TPSA152.94 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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CID 12720706
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CID 10655700
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dimethyl tetradecanedioate;tetradecanedioic acid
CID 175922218
13-methoxy-13-oxotridecanoic acid;N-methylmethanamine
CID 88504944
methyl 4-aminobutanoate;dihydrochloride
CID 170991800
12-aminododecanoic acid;hydrochloride
CID 12651573
11-aminoundecanoic acid;ethane
CID 144914161
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
heptanedioic acid;hexane-1,6-diamine
CID 174639050
decanoic acid;methyl hexanoate
CID 160741081
dodecanoic acid;methyl hexadecanoate
CID 172688235

Frequently Asked Questions

What is the IUPAC name of 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride?
The IUPAC name of 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride (CID 159786448) is 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride.
What is the SMILES notation for 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride?
The canonical SMILES for 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride is CO.COC(=O)CCCCCCN.Cl.NCCCCCCC(=O)O.O=S(Cl)Cl.
What is the InChIKey of 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride?
The InChIKey is FFTZCDWMRFCFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2.C7H15NO2.CH4O.Cl2OS.ClH/c1-11-8(10)6-4-2-3-5-7-9;8-6-4-2-1-3-5-7(9)10;1-2;1-4(2)3;/h2-7,9H2,1H3;1-6,8H2,(H,9,10);2H,1H3;;1H.
What are the key properties of 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride?
7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride has a molecular weight of 491.91 g/mol, XLogP of 3.12, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-aminoheptanoic acid;methanol;methyl 7-aminoheptanoate;thionyl dichloride;hydrochloride is sourced from PubChem (CID 159786448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).