bis(2,5-diaminopentanoic acid);trihydrochloride

C10H27Cl3N4O4 — CID 175233947

IUPACbis(2,5-diaminopentanoic acid);trihydrochloride
SMILESCl.Cl.Cl.NCCCC(N)C(=O)O.NCCCC(N)C(=O)O
InChIInChI=1S/2C5H12N2O2.3ClH/c2*6-3-1-2-4(7)5(8)9;;;/h2*4H,1-3,6-7H2,(H,8,9);3*1H
InChIKeyXEVMRKHNOJECDA-UHFFFAOYSA-N
MW373.71 g/mol
LogP-0.46
Rot. Bonds8

About bis(2,5-diaminopentanoic acid);trihydrochloride

bis(2,5-diaminopentanoic acid);trihydrochloride (PubChem CID 175233947) has the molecular formula C10H27Cl3N4O4 and a molecular weight of 373.71 g/mol. Its IUPAC name is bis(2,5-diaminopentanoic acid);trihydrochloride.

Molecular Properties

Compound Namebis(2,5-diaminopentanoic acid);trihydrochloride
PubChem CID175233947
Molecular FormulaC10H27Cl3N4O4
Molecular Weight373.71 g/mol
Exact Mass372.11
IUPAC Namebis(2,5-diaminopentanoic acid);trihydrochloride
SMILESCl.Cl.Cl.NCCCC(N)C(=O)O.NCCCC(N)C(=O)O
InChIInChI=1S/2C5H12N2O2.3ClH/c2*6-3-1-2-4(7)5(8)9;;;/h2*4H,1-3,6-7H2,(H,8,9);3*1H
InChIKeyXEVMRKHNOJECDA-UHFFFAOYSA-N
XLogP-0.46
TPSA178.68 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.71
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

zinc 2,5-diaminopentanoic acid
CID 56838280
butane-1,4-diamine;(2S)-2,5-diaminopentanoic acid
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CID 175036694
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
bis((2R)-2,5-diaminopentanoic acid);formaldehyde
CID 174922370
carbamic acid;2,5-diaminopentanoic acid
CID 22153959
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
(2S)-2,5-diaminopentanoic acid;methanol
CID 87528483
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
2,6-diaminohexanoic acid;zinc;hydrochloride
CID 88512669

Frequently Asked Questions

What is the IUPAC name of bis(2,5-diaminopentanoic acid);trihydrochloride?
The IUPAC name of bis(2,5-diaminopentanoic acid);trihydrochloride (CID 175233947) is bis(2,5-diaminopentanoic acid);trihydrochloride.
What is the SMILES notation for bis(2,5-diaminopentanoic acid);trihydrochloride?
The canonical SMILES for bis(2,5-diaminopentanoic acid);trihydrochloride is Cl.Cl.Cl.NCCCC(N)C(=O)O.NCCCC(N)C(=O)O.
What is the InChIKey of bis(2,5-diaminopentanoic acid);trihydrochloride?
The InChIKey is XEVMRKHNOJECDA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H12N2O2.3ClH/c2*6-3-1-2-4(7)5(8)9;;;/h2*4H,1-3,6-7H2,(H,8,9);3*1H.
What are the key properties of bis(2,5-diaminopentanoic acid);trihydrochloride?
bis(2,5-diaminopentanoic acid);trihydrochloride has a molecular weight of 373.71 g/mol, XLogP of -0.46, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,5-diaminopentanoic acid);trihydrochloride is sourced from PubChem (CID 175233947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).