decane-1,10-diamine;tridecanedioic acid

C23H48N2O4 — CID 170853367

IUPACdecane-1,10-diamine;tridecanedioic acid
SMILESNCCCCCCCCCCN.O=C(O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C13H24O4.C10H24N2/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-9-7-5-3-1-2-4-6-8-10-12/h1-11H2,(H,14,15)(H,16,17);1-12H2
InChIKeyWORADFLTSVRSNU-UHFFFAOYSA-N
MW416.65 g/mol
LogP5.47
Rot. Bonds21

About decane-1,10-diamine;tridecanedioic acid

decane-1,10-diamine;tridecanedioic acid (PubChem CID 170853367) has the molecular formula C23H48N2O4 and a molecular weight of 416.65 g/mol. Its IUPAC name is decane-1,10-diamine;tridecanedioic acid.

Molecular Properties

Compound Namedecane-1,10-diamine;tridecanedioic acid
PubChem CID170853367
Molecular FormulaC23H48N2O4
Molecular Weight416.65 g/mol
Exact Mass416.36
IUPAC Namedecane-1,10-diamine;tridecanedioic acid
SMILESNCCCCCCCCCCN.O=C(O)CCCCCCCCCCCC(=O)O
InChIInChI=1S/C13H24O4.C10H24N2/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-9-7-5-3-1-2-4-6-8-10-12/h1-11H2,(H,14,15)(H,16,17);1-12H2
InChIKeyWORADFLTSVRSNU-UHFFFAOYSA-N
XLogP5.47
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 55.47
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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Frequently Asked Questions

What is the IUPAC name of decane-1,10-diamine;tridecanedioic acid?
The IUPAC name of decane-1,10-diamine;tridecanedioic acid (CID 170853367) is decane-1,10-diamine;tridecanedioic acid.
What is the SMILES notation for decane-1,10-diamine;tridecanedioic acid?
The canonical SMILES for decane-1,10-diamine;tridecanedioic acid is NCCCCCCCCCCN.O=C(O)CCCCCCCCCCCC(=O)O.
What is the InChIKey of decane-1,10-diamine;tridecanedioic acid?
The InChIKey is WORADFLTSVRSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O4.C10H24N2/c14-12(15)10-8-6-4-2-1-3-5-7-9-11-13(16)17;11-9-7-5-3-1-2-4-6-8-10-12/h1-11H2,(H,14,15)(H,16,17);1-12H2.
What are the key properties of decane-1,10-diamine;tridecanedioic acid?
decane-1,10-diamine;tridecanedioic acid has a molecular weight of 416.65 g/mol, XLogP of 5.47, 21 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for decane-1,10-diamine;tridecanedioic acid is sourced from PubChem (CID 170853367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).