bis(1,6-diaminohexyl) dodecanedioate

C24H50N4O4 — CID 57199715

IUPACbis(1,6-diaminohexyl) dodecanedioate
SMILESNCCCCCC(N)OC(=O)CCCCCCCCCCC(=O)OC(N)CCCCCN
InChIInChI=1S/C24H50N4O4/c25-19-13-7-9-15-21(27)31-23(29)17-11-5-3-1-2-4-6-12-18-24(30)32-22(28)16-10-8-14-20-26/h21-22H,1-20,25-28H2
InChIKeyDJQGTWLBZKIBBP-UHFFFAOYSA-N
MW458.69 g/mol
LogP3.58
Rot. Bonds23

About bis(1,6-diaminohexyl) dodecanedioate

bis(1,6-diaminohexyl) dodecanedioate (PubChem CID 57199715) has the molecular formula C24H50N4O4 and a molecular weight of 458.69 g/mol. Its IUPAC name is bis(1,6-diaminohexyl) dodecanedioate.

Molecular Properties

Compound Namebis(1,6-diaminohexyl) dodecanedioate
PubChem CID57199715
Molecular FormulaC24H50N4O4
Molecular Weight458.69 g/mol
Exact Mass458.38
IUPAC Namebis(1,6-diaminohexyl) dodecanedioate
SMILESNCCCCCC(N)OC(=O)CCCCCCCCCCC(=O)OC(N)CCCCCN
InChIInChI=1S/C24H50N4O4/c25-19-13-7-9-15-21(27)31-23(29)17-11-5-3-1-2-4-6-12-18-24(30)32-22(28)16-10-8-14-20-26/h21-22H,1-20,25-28H2
InChIKeyDJQGTWLBZKIBBP-UHFFFAOYSA-N
XLogP3.58
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.69
LogP ≤ 53.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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(1,5-diaminopentyl) octanedioate
CID 174941470
sodium;1,6-diaminohexyl icosanoate;hydride
CID 174649698
1,3-diaminopropyl icosanoate
CID 87547783
1,6-diaminohexyl (2S)-2,6-diaminohexanoate
CID 57063543
1,4-diaminobutyl (Z)-octadec-9-enoate
CID 87883857
copper;1,6-diaminohexyl acetate
CID 88783047
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-amino-6-methylheptyl) pentanoate
CID 174993094
1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
CID 87788657

Frequently Asked Questions

What is the IUPAC name of bis(1,6-diaminohexyl) dodecanedioate?
The IUPAC name of bis(1,6-diaminohexyl) dodecanedioate (CID 57199715) is bis(1,6-diaminohexyl) dodecanedioate.
What is the SMILES notation for bis(1,6-diaminohexyl) dodecanedioate?
The canonical SMILES for bis(1,6-diaminohexyl) dodecanedioate is NCCCCCC(N)OC(=O)CCCCCCCCCCC(=O)OC(N)CCCCCN.
What is the InChIKey of bis(1,6-diaminohexyl) dodecanedioate?
The InChIKey is DJQGTWLBZKIBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H50N4O4/c25-19-13-7-9-15-21(27)31-23(29)17-11-5-3-1-2-4-6-12-18-24(30)32-22(28)16-10-8-14-20-26/h21-22H,1-20,25-28H2.
What are the key properties of bis(1,6-diaminohexyl) dodecanedioate?
bis(1,6-diaminohexyl) dodecanedioate has a molecular weight of 458.69 g/mol, XLogP of 3.58, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,6-diaminohexyl) dodecanedioate is sourced from PubChem (CID 57199715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).