2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide

C50H100N6O2 — CID 23599721

IUPAC2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
SMILESCCCCCCCC/C=C/CCCCCCCCN(CCN(CCCCCCCC/C=C/CCCCCCCC)C(=O)C(N)CCCCN)C(=O)C(N)CCCCN
InChIInChI=1S/C50H100N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55(49(57)47(53)39-33-35-41-51)45-46-56(50(58)48(54)40-34-36-42-52)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-48H,3-16,21-46,51-54H2,1-2H3/b19-17+,20-18+
InChIKeyNXIFOLBKOMPNLB-XPWSMXQVSA-N
MW817.39 g/mol
LogP11.63
Rot. Bonds45

About 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide

2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide (PubChem CID 23599721) has the molecular formula C50H100N6O2 and a molecular weight of 817.39 g/mol. Its IUPAC name is 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide.

Molecular Properties

Compound Name2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
PubChem CID23599721
Molecular FormulaC50H100N6O2
Molecular Weight817.39 g/mol
Exact Mass816.79
IUPAC Name2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide
SMILESCCCCCCCC/C=C/CCCCCCCCN(CCN(CCCCCCCC/C=C/CCCCCCCC)C(=O)C(N)CCCCN)C(=O)C(N)CCCCN
InChIInChI=1S/C50H100N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55(49(57)47(53)39-33-35-41-51)45-46-56(50(58)48(54)40-34-36-42-52)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-48H,3-16,21-46,51-54H2,1-2H3/b19-17+,20-18+
InChIKeyNXIFOLBKOMPNLB-XPWSMXQVSA-N
XLogP11.63
TPSA144.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds45
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.39
LogP ≤ 511.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-(hexanoylamino)propyl]amino]butyl]amino]propyl]octadec-9-enamide
CID 101359409
[(Z)-hept-4-enyl] 3-[[(2S)-2,6-diaminohexanoyl]-[4-[[(2S)-2,6-diaminohexanoyl]-[3-[(Z)-hept-4-enoxy]-3-oxopropyl]amino]butyl]amino]propanoate
CID 59792958
(2R)-2-amino-N,N-dipentylpentanamide
CID 93372351
(9E,12E)-N,N-bis[3-[[(2S)-2,6-diaminohexanoyl]amino]propyl]octadeca-9,12-dienamide
CID 129148822
2-[bis[(Z)-octadec-9-enyl]amino]pentanedioic acid;2,6-diaminohexanoic acid
CID 175542588
(Z)-2-aminooctadec-9-enamide
CID 56663673
(2S,5S)-2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide
CID 156756243
2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide trichloride
CID 160538070
octyl (E)-3-(dioctylcarbamoyl)tritetracont-23-enoate
CID 101280053
2,6-diaminohexanoyl (Z)-2-acetyloctadec-9-eneperoxoate
CID 142693444
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
2,3,5-triamino-8-(diaminomethylideneamino)-N-hexadecyl-N-[(Z)-octadec-9-enyl]-4-oxooctanamide;trihydrochloride
CID 173007460

Frequently Asked Questions

What is the IUPAC name of 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide?
The IUPAC name of 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide (CID 23599721) is 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide.
What is the SMILES notation for 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide?
The canonical SMILES for 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide is CCCCCCCC/C=C/CCCCCCCCN(CCN(CCCCCCCC/C=C/CCCCCCCC)C(=O)C(N)CCCCN)C(=O)C(N)CCCCN.
What is the InChIKey of 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide?
The InChIKey is NXIFOLBKOMPNLB-XPWSMXQVSA-N. The full InChI is InChI=1S/C50H100N6O2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-37-43-55(49(57)47(53)39-33-35-41-51)45-46-56(50(58)48(54)40-34-36-42-52)44-38-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20,47-48H,3-16,21-46,51-54H2,1-2H3/b19-17+,20-18+.
What are the key properties of 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide?
2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide has a molecular weight of 817.39 g/mol, XLogP of 11.63, 45 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diamino-N-[2-[2,6-diaminohexanoyl-[(E)-octadec-9-enyl]amino]ethyl]-N-[(E)-octadec-9-enyl]hexanamide is sourced from PubChem (CID 23599721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).