N',N'-bis(aminomethyl)methanediamine;decanedioic acid

C13H30N4O4 — CID 135221889

IUPACN',N'-bis(aminomethyl)methanediamine;decanedioic acid
SMILESNCN(CN)CN.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C3H12N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;4-1-7(2-5)3-6/h1-8H2,(H,11,12)(H,13,14);1-6H2
InChIKeyPDKZLUUFKBZMOQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP0.31
Rot. Bonds12

About N',N'-bis(aminomethyl)methanediamine;decanedioic acid

N',N'-bis(aminomethyl)methanediamine;decanedioic acid (PubChem CID 135221889) has the molecular formula C13H30N4O4 and a molecular weight of 306.41 g/mol. Its IUPAC name is N',N'-bis(aminomethyl)methanediamine;decanedioic acid.

Molecular Properties

Compound NameN',N'-bis(aminomethyl)methanediamine;decanedioic acid
PubChem CID135221889
Molecular FormulaC13H30N4O4
Molecular Weight306.41 g/mol
Exact Mass306.23
IUPAC NameN',N'-bis(aminomethyl)methanediamine;decanedioic acid
SMILESNCN(CN)CN.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C10H18O4.C3H12N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;4-1-7(2-5)3-6/h1-8H2,(H,11,12)(H,13,14);1-6H2
InChIKeyPDKZLUUFKBZMOQ-UHFFFAOYSA-N
XLogP0.31
TPSA155.90 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tridecanedioic acid;undecanedioic acid
CID 158333715
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
11-aminoundecanoic acid;ethane
CID 144914161
heptanedioic acid;hexane-1,6-diamine
CID 174639050
nonanedioic acid;tridecane-1,13-diamine
CID 21330241

Frequently Asked Questions

What is the IUPAC name of N',N'-bis(aminomethyl)methanediamine;decanedioic acid?
The IUPAC name of N',N'-bis(aminomethyl)methanediamine;decanedioic acid (CID 135221889) is N',N'-bis(aminomethyl)methanediamine;decanedioic acid.
What is the SMILES notation for N',N'-bis(aminomethyl)methanediamine;decanedioic acid?
The canonical SMILES for N',N'-bis(aminomethyl)methanediamine;decanedioic acid is NCN(CN)CN.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of N',N'-bis(aminomethyl)methanediamine;decanedioic acid?
The InChIKey is PDKZLUUFKBZMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O4.C3H12N4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14;4-1-7(2-5)3-6/h1-8H2,(H,11,12)(H,13,14);1-6H2.
What are the key properties of N',N'-bis(aminomethyl)methanediamine;decanedioic acid?
N',N'-bis(aminomethyl)methanediamine;decanedioic acid has a molecular weight of 306.41 g/mol, XLogP of 0.31, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-bis(aminomethyl)methanediamine;decanedioic acid is sourced from PubChem (CID 135221889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).