2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid

C47H91N3O6 — CID 175542588

IUPAC2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C41H77NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(39(41(45)46)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h17-20,39H,3-16,21-38H2,1-2H3,(H,43,44)(H,45,46);5H,1-4,7-8H2,(H,9,10)/b19-17-,20-18-;
InChIKeyDILVSAPJUJOPSG-AWLASTDMSA-N
MW794.26 g/mol
LogP12.21
Rot. Bonds42

About 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid

2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid (PubChem CID 175542588) has the molecular formula C47H91N3O6 and a molecular weight of 794.26 g/mol. Its IUPAC name is 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid.

Molecular Properties

Compound Name2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
PubChem CID175542588
Molecular FormulaC47H91N3O6
Molecular Weight794.26 g/mol
Exact Mass793.69
IUPAC Name2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O
InChIInChI=1S/C41H77NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(39(41(45)46)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h17-20,39H,3-16,21-38H2,1-2H3,(H,43,44)(H,45,46);5H,1-4,7-8H2,(H,9,10)/b19-17-,20-18-;
InChIKeyDILVSAPJUJOPSG-AWLASTDMSA-N
XLogP12.21
TPSA167.18 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds42
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.26
LogP ≤ 512.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-6-amino-2-(dipentylamino)hexanoic acid
CID 57295047
decanoic acid;(2S)-2,6-diaminohexanoic acid
CID 87982832
2-aminopentanedioic acid;(Z)-octadec-9-en-1-ol
CID 174664622
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
CID 23599721
(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
dodecan-1-amine;octadec-9-enoic acid
CID 71446756
hexadecanoic acid;octadec-9-en-1-amine
CID 74935183
(Z)-octadec-9-enoic acid;tetradecan-1-amine
CID 173122543
2-amino-6-[[(4R)-4-carboxy-4-(dihexadecylamino)butanoyl]amino]heptanedioic acid
CID 51349881
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
2-[2-carboxyethyl(hexyl)amino]pentanoic acid
CID 82328380
tris((2S)-2,6-diaminohexanoic acid);bis(dihydroxy-[(Z)-octadec-9-enoxy]-sulfanylidene-λ5-phosphane)
CID 91810829

Frequently Asked Questions

What is the IUPAC name of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?
The IUPAC name of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid (CID 175542588) is 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid.
What is the SMILES notation for 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?
The canonical SMILES for 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid is CCCCCCCC/C=C\CCCCCCCCN(CCCCCCCC/C=C\CCCCCCCC)C(CCC(=O)O)C(=O)O.NCCCCC(N)C(=O)O.
What is the InChIKey of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?
The InChIKey is DILVSAPJUJOPSG-AWLASTDMSA-N. The full InChI is InChI=1S/C41H77NO4.C6H14N2O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-37-42(39(41(45)46)35-36-40(43)44)38-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;7-4-2-1-3-5(8)6(9)10/h17-20,39H,3-16,21-38H2,1-2H3,(H,43,44)(H,45,46);5H,1-4,7-8H2,(H,9,10)/b19-17-,20-18-;.
What are the key properties of 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid?
2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid has a molecular weight of 794.26 g/mol, XLogP of 12.21, 42 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid is sourced from PubChem (CID 175542588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).