bis(butanedioic acid);2,6-diaminohexanoic acid

C14H26N2O10 — CID 87800370

IUPACbis(butanedioic acid);2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H14N2O2.2C4H6O4/c7-4-2-1-3-5(8)6(9)10;2*5-3(6)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyPPPWGYCUZFQMFJ-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.60
Rot. Bonds11

About bis(butanedioic acid);2,6-diaminohexanoic acid

bis(butanedioic acid);2,6-diaminohexanoic acid (PubChem CID 87800370) has the molecular formula C14H26N2O10 and a molecular weight of 382.37 g/mol. Its IUPAC name is bis(butanedioic acid);2,6-diaminohexanoic acid.

Molecular Properties

Compound Namebis(butanedioic acid);2,6-diaminohexanoic acid
PubChem CID87800370
Molecular FormulaC14H26N2O10
Molecular Weight382.37 g/mol
Exact Mass382.16
IUPAC Namebis(butanedioic acid);2,6-diaminohexanoic acid
SMILESNCCCCC(N)C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O
InChIInChI=1S/C6H14N2O2.2C4H6O4/c7-4-2-1-3-5(8)6(9)10;2*5-3(6)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);2*1-2H2,(H,5,6)(H,7,8)
InChIKeyPPPWGYCUZFQMFJ-UHFFFAOYSA-N
XLogP-0.60
TPSA238.54 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(4-aminobutanoic acid);2,6-diaminohexanoic acid
CID 174697274
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
sodium 2,6-diaminohexanoic acid
CID 18320454
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of bis(butanedioic acid);2,6-diaminohexanoic acid?
The IUPAC name of bis(butanedioic acid);2,6-diaminohexanoic acid (CID 87800370) is bis(butanedioic acid);2,6-diaminohexanoic acid.
What is the SMILES notation for bis(butanedioic acid);2,6-diaminohexanoic acid?
The canonical SMILES for bis(butanedioic acid);2,6-diaminohexanoic acid is NCCCCC(N)C(=O)O.O=C(O)CCC(=O)O.O=C(O)CCC(=O)O.
What is the InChIKey of bis(butanedioic acid);2,6-diaminohexanoic acid?
The InChIKey is PPPWGYCUZFQMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O2.2C4H6O4/c7-4-2-1-3-5(8)6(9)10;2*5-3(6)1-2-4(7)8/h5H,1-4,7-8H2,(H,9,10);2*1-2H2,(H,5,6)(H,7,8).
What are the key properties of bis(butanedioic acid);2,6-diaminohexanoic acid?
bis(butanedioic acid);2,6-diaminohexanoic acid has a molecular weight of 382.37 g/mol, XLogP of -0.60, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(butanedioic acid);2,6-diaminohexanoic acid is sourced from PubChem (CID 87800370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).