2,13-diaminotridecanoic acid

C13H28N2O2 — CID 141414897

IUPAC2,13-diaminotridecanoic acid
SMILESNCCCCCCCCCCCC(N)C(=O)O
InChIInChI=1S/C13H28N2O2/c14-11-9-7-5-3-1-2-4-6-8-10-12(15)13(16)17/h12H,1-11,14-15H2,(H,16,17)
InChIKeyCPVSVFXCVPMFTH-UHFFFAOYSA-N
MW244.38 g/mol
LogP2.26
Rot. Bonds12

About 2,13-diaminotridecanoic acid

2,13-diaminotridecanoic acid (PubChem CID 141414897) has the molecular formula C13H28N2O2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2,13-diaminotridecanoic acid.

Molecular Properties

Compound Name2,13-diaminotridecanoic acid
PubChem CID141414897
Molecular FormulaC13H28N2O2
Molecular Weight244.38 g/mol
Exact Mass244.22
IUPAC Name2,13-diaminotridecanoic acid
SMILESNCCCCCCCCCCCC(N)C(=O)O
InChIInChI=1S/C13H28N2O2/c14-11-9-7-5-3-1-2-4-6-8-10-12(15)13(16)17/h12H,1-11,14-15H2,(H,16,17)
InChIKeyCPVSVFXCVPMFTH-UHFFFAOYSA-N
XLogP2.26
TPSA89.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206
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
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889

Frequently Asked Questions

What is the IUPAC name of 2,13-diaminotridecanoic acid?
The IUPAC name of 2,13-diaminotridecanoic acid (CID 141414897) is 2,13-diaminotridecanoic acid.
What is the SMILES notation for 2,13-diaminotridecanoic acid?
The canonical SMILES for 2,13-diaminotridecanoic acid is NCCCCCCCCCCCC(N)C(=O)O.
What is the InChIKey of 2,13-diaminotridecanoic acid?
The InChIKey is CPVSVFXCVPMFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O2/c14-11-9-7-5-3-1-2-4-6-8-10-12(15)13(16)17/h12H,1-11,14-15H2,(H,16,17).
What are the key properties of 2,13-diaminotridecanoic acid?
2,13-diaminotridecanoic acid has a molecular weight of 244.38 g/mol, XLogP of 2.26, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,13-diaminotridecanoic acid is sourced from PubChem (CID 141414897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).