nonanedioic acid;tridecane-1,13-diamine

C22H46N2O4 — CID 21330241

IUPACnonanedioic acid;tridecane-1,13-diamine
SMILESNCCCCCCCCCCCCCN.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C13H30N2.C9H16O4/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;10-8(11)6-4-2-1-3-5-7-9(12)13/h1-15H2;1-7H2,(H,10,11)(H,12,13)
InChIKeyCKMDADJFQKXBRI-UHFFFAOYSA-N
MW402.62 g/mol
LogP5.08
Rot. Bonds20

About nonanedioic acid;tridecane-1,13-diamine

nonanedioic acid;tridecane-1,13-diamine (PubChem CID 21330241) has the molecular formula C22H46N2O4 and a molecular weight of 402.62 g/mol. Its IUPAC name is nonanedioic acid;tridecane-1,13-diamine.

Molecular Properties

Compound Namenonanedioic acid;tridecane-1,13-diamine
PubChem CID21330241
Molecular FormulaC22H46N2O4
Molecular Weight402.62 g/mol
Exact Mass402.35
IUPAC Namenonanedioic acid;tridecane-1,13-diamine
SMILESNCCCCCCCCCCCCCN.O=C(O)CCCCCCCC(=O)O
InChIInChI=1S/C13H30N2.C9H16O4/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;10-8(11)6-4-2-1-3-5-7-9(12)13/h1-15H2;1-7H2,(H,10,11)(H,12,13)
InChIKeyCKMDADJFQKXBRI-UHFFFAOYSA-N
XLogP5.08
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.62
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

heptanedioic acid;hexane-1,6-diamine
CID 174639050
6-aminohexanoic acid;zinc
CID 175049463
12-aminododecanoic acid;hydrochloride
CID 12651573
azane;decanedioic acid;hexane-1,6-diamine;hexanedioic acid
CID 173314981
6-aminohexanoic acid;3-aminopropanoic acid
CID 87186200
11-aminoundecanoic acid;ethane
CID 144914161
acetylene;6-aminohexanoic acid
CID 143110448
12-aminododecanoic acid;carbamic acid
CID 157488032
6-aminohexanoic acid;ethane;molecular hydrogen
CID 143775887
alumane;6-aminohexanoic acid;zirconium;hydrochloride
CID 173334193
12-amino-7-oxododecanoic acid
CID 4206597
hexadecanoic acid;pentan-1-amine
CID 161401164

Frequently Asked Questions

What is the IUPAC name of nonanedioic acid;tridecane-1,13-diamine?
The IUPAC name of nonanedioic acid;tridecane-1,13-diamine (CID 21330241) is nonanedioic acid;tridecane-1,13-diamine.
What is the SMILES notation for nonanedioic acid;tridecane-1,13-diamine?
The canonical SMILES for nonanedioic acid;tridecane-1,13-diamine is NCCCCCCCCCCCCCN.O=C(O)CCCCCCCC(=O)O.
What is the InChIKey of nonanedioic acid;tridecane-1,13-diamine?
The InChIKey is CKMDADJFQKXBRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2.C9H16O4/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-15;10-8(11)6-4-2-1-3-5-7-9(12)13/h1-15H2;1-7H2,(H,10,11)(H,12,13).
What are the key properties of nonanedioic acid;tridecane-1,13-diamine?
nonanedioic acid;tridecane-1,13-diamine has a molecular weight of 402.62 g/mol, XLogP of 5.08, 20 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nonanedioic acid;tridecane-1,13-diamine is sourced from PubChem (CID 21330241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).