bis(butan-2-amine);decanedioic acid;ethane-1,2-diol

C20H46N2O6 — CID 175302378

IUPACbis(butan-2-amine);decanedioic acid;ethane-1,2-diol
SMILESCCC(C)N.CCC(C)N.O=C(O)CCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C10H18O4.2C4H11N.C2H6O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*1-3-4(2)5;3-1-2-4/h1-8H2,(H,11,12)(H,13,14);2*4H,3,5H2,1-2H3;3-4H,1-2H2
InChIKeyFKNDAFHXCXVENR-UHFFFAOYSA-N
MW410.60 g/mol
LogP2.73
Rot. Bonds12

About bis(butan-2-amine);decanedioic acid;ethane-1,2-diol

bis(butan-2-amine);decanedioic acid;ethane-1,2-diol (PubChem CID 175302378) has the molecular formula C20H46N2O6 and a molecular weight of 410.60 g/mol. Its IUPAC name is bis(butan-2-amine);decanedioic acid;ethane-1,2-diol.

Molecular Properties

Compound Namebis(butan-2-amine);decanedioic acid;ethane-1,2-diol
PubChem CID175302378
Molecular FormulaC20H46N2O6
Molecular Weight410.60 g/mol
Exact Mass410.34
IUPAC Namebis(butan-2-amine);decanedioic acid;ethane-1,2-diol
SMILESCCC(C)N.CCC(C)N.O=C(O)CCCCCCCCC(=O)O.OCCO
InChIInChI=1S/C10H18O4.2C4H11N.C2H6O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*1-3-4(2)5;3-1-2-4/h1-8H2,(H,11,12)(H,13,14);2*4H,3,5H2,1-2H3;3-4H,1-2H2
InChIKeyFKNDAFHXCXVENR-UHFFFAOYSA-N
XLogP2.73
TPSA167.10 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.60
LogP ≤ 52.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-aminopropanoic acid;decanoic acid
CID 89052337
ethane-1,2-diol;heptanedioic acid
CID 130422873
10-aminoundecanoic acid
CID 3771397
14-aminopentadecanoic acid
CID 87306551
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
(6S)-6-aminoheptanoic acid
CID 54134193
bis(hexan-2-amine);hexanedioic acid
CID 174667104
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
butane-1,3-diol;bis(octadecanoic acid)
CID 161005414
ethane-1,2-diol;hexanedioic acid;hexane-1,6-diol
CID 174881937
sodium;ethane-1,2-diol;octadecanoic acid;chloride
CID 158559580
ethane-1,2-diol;ethene;octadecanoic acid
CID 157089161

Frequently Asked Questions

What is the IUPAC name of bis(butan-2-amine);decanedioic acid;ethane-1,2-diol?
The IUPAC name of bis(butan-2-amine);decanedioic acid;ethane-1,2-diol (CID 175302378) is bis(butan-2-amine);decanedioic acid;ethane-1,2-diol.
What is the SMILES notation for bis(butan-2-amine);decanedioic acid;ethane-1,2-diol?
The canonical SMILES for bis(butan-2-amine);decanedioic acid;ethane-1,2-diol is CCC(C)N.CCC(C)N.O=C(O)CCCCCCCCC(=O)O.OCCO.
What is the InChIKey of bis(butan-2-amine);decanedioic acid;ethane-1,2-diol?
The InChIKey is FKNDAFHXCXVENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.2C4H11N.C2H6O2/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;2*1-3-4(2)5;3-1-2-4/h1-8H2,(H,11,12)(H,13,14);2*4H,3,5H2,1-2H3;3-4H,1-2H2.
What are the key properties of bis(butan-2-amine);decanedioic acid;ethane-1,2-diol?
bis(butan-2-amine);decanedioic acid;ethane-1,2-diol has a molecular weight of 410.60 g/mol, XLogP of 2.73, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butan-2-amine);decanedioic acid;ethane-1,2-diol is sourced from PubChem (CID 175302378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).