sodium;1,6-diaminohexyl icosanoate;hydride

C26H55N2NaO2 — CID 174649698

IUPACsodium;1,6-diaminohexyl icosanoate;hydride
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(N)CCCCCN.[H-].[Na+]
InChIInChI=1S/C26H54N2O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(29)30-25(28)22-19-18-21-24-27;;/h25H,2-24,27-28H2,1H3;;/q;+1;-1
InChIKeyYPUNTNYCIFPICK-UHFFFAOYSA-N
MW450.73 g/mol
LogP4.49
Rot. Bonds24

About sodium;1,6-diaminohexyl icosanoate;hydride

sodium;1,6-diaminohexyl icosanoate;hydride (PubChem CID 174649698) has the molecular formula C26H55N2NaO2 and a molecular weight of 450.73 g/mol. Its IUPAC name is sodium;1,6-diaminohexyl icosanoate;hydride.

Molecular Properties

Compound Namesodium;1,6-diaminohexyl icosanoate;hydride
PubChem CID174649698
Molecular FormulaC26H55N2NaO2
Molecular Weight450.73 g/mol
Exact Mass450.42
IUPAC Namesodium;1,6-diaminohexyl icosanoate;hydride
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(N)CCCCCN.[H-].[Na+]
InChIInChI=1S/C26H54N2O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(29)30-25(28)22-19-18-21-24-27;;/h25H,2-24,27-28H2,1H3;;/q;+1;-1
InChIKeyYPUNTNYCIFPICK-UHFFFAOYSA-N
XLogP4.49
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.73
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(1,6-diaminohexyl) dodecanedioate
CID 57199715
bis(1,5-diaminopentyl) octanedioate
CID 174941470
1,3-diaminopropyl icosanoate
CID 87547783
1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857
heptadecan-9-yl 8-aminooctanoate
CID 129073840
hexadecan-7-yl 6-aminohexanoate
CID 162516295
decan-2-yl 8-aminooctanoate
CID 15889565
undecan-2-yl 6-aminohexanoate
CID 11324717
1-aminopropyl hexadecanoate
CID 87346245
(1-amino-6-methylheptyl) pentanoate
CID 174993094
hexyl 6,11-diaminoundecanoate
CID 175415498
1-aminobutyl octadec-9-enoate
CID 3018184

Frequently Asked Questions

What is the IUPAC name of sodium;1,6-diaminohexyl icosanoate;hydride?
The IUPAC name of sodium;1,6-diaminohexyl icosanoate;hydride (CID 174649698) is sodium;1,6-diaminohexyl icosanoate;hydride.
What is the SMILES notation for sodium;1,6-diaminohexyl icosanoate;hydride?
The canonical SMILES for sodium;1,6-diaminohexyl icosanoate;hydride is CCCCCCCCCCCCCCCCCCCC(=O)OC(N)CCCCCN.[H-].[Na+].
What is the InChIKey of sodium;1,6-diaminohexyl icosanoate;hydride?
The InChIKey is YPUNTNYCIFPICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H54N2O2.Na.H/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23-26(29)30-25(28)22-19-18-21-24-27;;/h25H,2-24,27-28H2,1H3;;/q;+1;-1.
What are the key properties of sodium;1,6-diaminohexyl icosanoate;hydride?
sodium;1,6-diaminohexyl icosanoate;hydride has a molecular weight of 450.73 g/mol, XLogP of 4.49, 24 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;1,6-diaminohexyl icosanoate;hydride is sourced from PubChem (CID 174649698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).