bis(1,5-diaminopentyl) octanedioate

C18H38N4O4 — CID 174941470

IUPACbis(1,5-diaminopentyl) octanedioate
SMILESNCCCCC(N)OC(=O)CCCCCCC(=O)OC(N)CCCCN
InChIInChI=1S/C18H38N4O4/c19-13-7-5-9-15(21)25-17(23)11-3-1-2-4-12-18(24)26-16(22)10-6-8-14-20/h15-16H,1-14,19-22H2
InChIKeyGOVDSBCVRAAWRZ-UHFFFAOYSA-N
MW374.53 g/mol
LogP1.24
Rot. Bonds17

About bis(1,5-diaminopentyl) octanedioate

bis(1,5-diaminopentyl) octanedioate (PubChem CID 174941470) has the molecular formula C18H38N4O4 and a molecular weight of 374.53 g/mol. Its IUPAC name is bis(1,5-diaminopentyl) octanedioate.

Molecular Properties

Compound Namebis(1,5-diaminopentyl) octanedioate
PubChem CID174941470
Molecular FormulaC18H38N4O4
Molecular Weight374.53 g/mol
Exact Mass374.29
IUPAC Namebis(1,5-diaminopentyl) octanedioate
SMILESNCCCCC(N)OC(=O)CCCCCCC(=O)OC(N)CCCCN
InChIInChI=1S/C18H38N4O4/c19-13-7-5-9-15(21)25-17(23)11-3-1-2-4-12-18(24)26-16(22)10-6-8-14-20/h15-16H,1-14,19-22H2
InChIKeyGOVDSBCVRAAWRZ-UHFFFAOYSA-N
XLogP1.24
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 51.24
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(1,6-diaminohexyl) dodecanedioate
CID 57199715
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
bis(1,12-diaminododecyl) benzene-1,4-dicarboxylate
CID 174363941
1,6-diaminohexyl N-(1,6-diaminohexyl)carbamate
CID 87788657

Frequently Asked Questions

What is the IUPAC name of bis(1,5-diaminopentyl) octanedioate?
The IUPAC name of bis(1,5-diaminopentyl) octanedioate (CID 174941470) is bis(1,5-diaminopentyl) octanedioate.
What is the SMILES notation for bis(1,5-diaminopentyl) octanedioate?
The canonical SMILES for bis(1,5-diaminopentyl) octanedioate is NCCCCC(N)OC(=O)CCCCCCC(=O)OC(N)CCCCN.
What is the InChIKey of bis(1,5-diaminopentyl) octanedioate?
The InChIKey is GOVDSBCVRAAWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N4O4/c19-13-7-5-9-15(21)25-17(23)11-3-1-2-4-12-18(24)26-16(22)10-6-8-14-20/h15-16H,1-14,19-22H2.
What are the key properties of bis(1,5-diaminopentyl) octanedioate?
bis(1,5-diaminopentyl) octanedioate has a molecular weight of 374.53 g/mol, XLogP of 1.24, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,5-diaminopentyl) octanedioate is sourced from PubChem (CID 174941470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).