azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid

C24H49N3O5 — CID 170852970

IUPACazacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid
SMILESNCCCCCCN.O=C(O)CCCCC(=O)O.O=C1CCCCCCCCCCCN1
InChIInChI=1S/C12H23NO.C6H16N2.C6H10O4/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-11H2,(H,13,14);1-8H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyCHZBXJSPNYNOGJ-UHFFFAOYSA-N
MW459.67 g/mol
LogP4.20
Rot. Bonds10

About azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid

azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid (PubChem CID 170852970) has the molecular formula C24H49N3O5 and a molecular weight of 459.67 g/mol. Its IUPAC name is azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid.

Molecular Properties

Compound Nameazacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid
PubChem CID170852970
Molecular FormulaC24H49N3O5
Molecular Weight459.67 g/mol
Exact Mass459.37
IUPAC Nameazacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid
SMILESNCCCCCCN.O=C(O)CCCCC(=O)O.O=C1CCCCCCCCCCCN1
InChIInChI=1S/C12H23NO.C6H16N2.C6H10O4/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-11H2,(H,13,14);1-8H2;1-4H2,(H,7,8)(H,9,10)
InChIKeyCHZBXJSPNYNOGJ-UHFFFAOYSA-N
XLogP4.20
TPSA155.74 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 54.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Suberylglycine
CID 6453952
Lauroyl Lysine
CID 104151
Azelamide monoethanolamine
CID 57483082
N6-Capryloyl lysine
CID 90242
4-((1-Oxohexadecyl)amino)butanoic acid
CID 197197
Lauramidopropyl dimethylamine propionate
CID 105663
Zinc acexamate
CID 155354
13-n-Heptanamidotridec-5-ynoic acid
CID 44235174
2-Amino-6-(4-dodecanamidobutanamido)heptanedioic Acid
CID 51350165
Octadecanamide, N-(3-(dimethylamino)propyl)-, acetate (1:1)
CID 83300
4-((1-Oxooctadecyl)amino)butanoic acid
CID 162685
6-(6-Aminohexanamido)hexanoic acid
CID 895

Frequently Asked Questions

What is the IUPAC name of azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid?
The IUPAC name of azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid (CID 170852970) is azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid.
What is the SMILES notation for azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid?
The canonical SMILES for azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid is NCCCCCCN.O=C(O)CCCCC(=O)O.O=C1CCCCCCCCCCCN1.
What is the InChIKey of azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid?
The InChIKey is CHZBXJSPNYNOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C6H16N2.C6H10O4/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12;7-5-3-1-2-4-6-8;7-5(8)3-1-2-4-6(9)10/h1-11H2,(H,13,14);1-8H2;1-4H2,(H,7,8)(H,9,10).
What are the key properties of azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid?
azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid has a molecular weight of 459.67 g/mol, XLogP of 4.20, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azacyclotridecan-2-one;hexane-1,6-diamine;hexanedioic acid is sourced from PubChem (CID 170852970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).