decanedioic acid;N-hexylhexan-1-amine

C22H45NO4 — CID 88745136

IUPACdecanedioic acid;N-hexylhexan-1-amine
SMILESCCCCCCNCCCCCC.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C12H27N.C10H18O4/c1-3-5-7-9-11-13-12-10-8-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h13H,3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyDRVOJHCMUAKRBW-UHFFFAOYSA-N
MW387.61 g/mol
LogP6.01
Rot. Bonds19

About decanedioic acid;N-hexylhexan-1-amine

decanedioic acid;N-hexylhexan-1-amine (PubChem CID 88745136) has the molecular formula C22H45NO4 and a molecular weight of 387.61 g/mol. Its IUPAC name is decanedioic acid;N-hexylhexan-1-amine.

Molecular Properties

Compound Namedecanedioic acid;N-hexylhexan-1-amine
PubChem CID88745136
Molecular FormulaC22H45NO4
Molecular Weight387.61 g/mol
Exact Mass387.33
IUPAC Namedecanedioic acid;N-hexylhexan-1-amine
SMILESCCCCCCNCCCCCC.O=C(O)CCCCCCCCC(=O)O
InChIInChI=1S/C12H27N.C10H18O4/c1-3-5-7-9-11-13-12-10-8-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h13H,3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14)
InChIKeyDRVOJHCMUAKRBW-UHFFFAOYSA-N
XLogP6.01
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.61
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(hentetracontylamino)hexanoic acid
CID 146291055
6-(hexylamino)hexanoic acid
CID 18001086
12-(pentylamino)dodecanoic acid
CID 57245176
13-(hexylamino)tridecanoic acid
CID 21488721
5-(nonylamino)pentanoic acid
CID 134497749
18-[4-(pentatriacontylamino)butylamino]octadecanoic acid
CID 151140565
7-(nonylamino)heptanoic acid;hydrobromide
CID 71399860
N-butylbutan-1-amine;octanoic acid
CID 53326963
N-butylbutan-1-amine;decanedioic acid
CID 159923840
sodium;hydride;4-(octadecylamino)butanoic acid
CID 175150235
5-(butylamino)pentanoic acid;silver
CID 174567660
azane;3-(dodecylamino)propanoic acid
CID 174643455

Frequently Asked Questions

What is the IUPAC name of decanedioic acid;N-hexylhexan-1-amine?
The IUPAC name of decanedioic acid;N-hexylhexan-1-amine (CID 88745136) is decanedioic acid;N-hexylhexan-1-amine.
What is the SMILES notation for decanedioic acid;N-hexylhexan-1-amine?
The canonical SMILES for decanedioic acid;N-hexylhexan-1-amine is CCCCCCNCCCCCC.O=C(O)CCCCCCCCC(=O)O.
What is the InChIKey of decanedioic acid;N-hexylhexan-1-amine?
The InChIKey is DRVOJHCMUAKRBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N.C10H18O4/c1-3-5-7-9-11-13-12-10-8-6-4-2;11-9(12)7-5-3-1-2-4-6-8-10(13)14/h13H,3-12H2,1-2H3;1-8H2,(H,11,12)(H,13,14).
What are the key properties of decanedioic acid;N-hexylhexan-1-amine?
decanedioic acid;N-hexylhexan-1-amine has a molecular weight of 387.61 g/mol, XLogP of 6.01, 19 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decanedioic acid;N-hexylhexan-1-amine is sourced from PubChem (CID 88745136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).