hexane-1,6-diamine;hexanedioic acid;terephthalic acid

C20H32N2O8 — CID 66636913

IUPAChexane-1,6-diamine;hexanedioic acid;terephthalic acid
SMILESNCCCCCCN.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H16N2.C6H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);1-8H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyDUMACFZARAEPQP-UHFFFAOYSA-N
MW428.48 g/mol
LogP2.26
Rot. Bonds12

About hexane-1,6-diamine;hexanedioic acid;terephthalic acid

hexane-1,6-diamine;hexanedioic acid;terephthalic acid (PubChem CID 66636913) has the molecular formula C20H32N2O8 and a molecular weight of 428.48 g/mol. Its IUPAC name is hexane-1,6-diamine;hexanedioic acid;terephthalic acid.

Molecular Properties

Compound Namehexane-1,6-diamine;hexanedioic acid;terephthalic acid
PubChem CID66636913
Molecular FormulaC20H32N2O8
Molecular Weight428.48 g/mol
Exact Mass428.22
IUPAC Namehexane-1,6-diamine;hexanedioic acid;terephthalic acid
SMILESNCCCCCCN.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C8H6O4.C6H16N2.C6H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);1-8H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyDUMACFZARAEPQP-UHFFFAOYSA-N
XLogP2.26
TPSA201.24 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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 hexane-1,6-diamine;hexanedioic acid;terephthalic acid?
The IUPAC name of hexane-1,6-diamine;hexanedioic acid;terephthalic acid (CID 66636913) is hexane-1,6-diamine;hexanedioic acid;terephthalic acid.
What is the SMILES notation for hexane-1,6-diamine;hexanedioic acid;terephthalic acid?
The canonical SMILES for hexane-1,6-diamine;hexanedioic acid;terephthalic acid is NCCCCCCN.O=C(O)CCCCC(=O)O.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of hexane-1,6-diamine;hexanedioic acid;terephthalic acid?
The InChIKey is DUMACFZARAEPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O4.C6H16N2.C6H10O4/c9-7(10)5-1-2-6(4-3-5)8(11)12;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-4H,(H,9,10)(H,11,12);1-8H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of hexane-1,6-diamine;hexanedioic acid;terephthalic acid?
hexane-1,6-diamine;hexanedioic acid;terephthalic acid has a molecular weight of 428.48 g/mol, XLogP of 2.26, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diamine;hexanedioic acid;terephthalic acid is sourced from PubChem (CID 66636913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).