azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid

C22H50N4O8 — CID 173314981

IUPACazane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
SMILESN.N.NCCCCCCN.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C6H16N2.C6H10O4.2H3N/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10;;/h1-8H2,(H,11,12)(H,13,14);1-8H2;1-4H2,(H,7,8)(H,9,10);2*1H3
InChIKeyBGPCJMOAMIZUSH-UHFFFAOYSA-N
MW498.66 g/mol
LogP3.78
Rot. Bonds19

About azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid

azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid (PubChem CID 173314981) has the molecular formula C22H50N4O8 and a molecular weight of 498.66 g/mol. Its IUPAC name is azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid.

Molecular Properties

Compound Nameazane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
PubChem CID173314981
Molecular FormulaC22H50N4O8
Molecular Weight498.66 g/mol
Exact Mass498.36
IUPAC Nameazane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
SMILESN.N.NCCCCCCN.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C6H16N2.C6H10O4.2H3N/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10;;/h1-8H2,(H,11,12)(H,13,14);1-8H2;1-4H2,(H,7,8)(H,9,10);2*1H3
InChIKeyBGPCJMOAMIZUSH-UHFFFAOYSA-N
XLogP3.78
TPSA271.24 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 53.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241
6-aminohexanoic acid;zinc
CID 175049463
12-aminododecanoic acid;hydrochloride
CID 12651573
6-aminohexanoic acid;3-aminopropanoic acid
CID 87186200
11-aminoundecanoic acid;ethane
CID 144914161
12-aminododecanoic acid;carbamic acid
CID 157488032
acetylene;6-aminohexanoic acid
CID 143110448
6-aminohexanoic acid;ethane;molecular hydrogen
CID 143775887
12-amino-7-oxododecanoic acid
CID 4206597
alumane;6-aminohexanoic acid;zirconium;hydrochloride
CID 173334193
decan-1-amine;dodecanoic acid
CID 173305256

Frequently Asked Questions

What is the IUPAC name of azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid?
The IUPAC name of azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid (CID 173314981) is azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid.
What is the SMILES notation for azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid?
The canonical SMILES for azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid is N.N.NCCCCCCN.O=C(O)CCCCC(=O)O.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid?
The InChIKey is BGPCJMOAMIZUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C6H16N2.C6H10O4.2H3N/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10;;/h1-8H2,(H,11,12)(H,13,14);1-8H2;1-4H2,(H,7,8)(H,9,10);2*1H3.
What are the key properties of azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid?
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid has a molecular weight of 498.66 g/mol, XLogP of 3.78, 19 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid is sourced from PubChem (CID 173314981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).