N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide

C28H54F6N6O2 — CID 87127252

IUPACN-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide
SMILESNCCCCCCNC(CCCCCN)N(CCCCCCNC(=O)C(F)(F)F)CCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C28H54F6N6O2/c29-27(30,31)25(41)38-20-12-3-5-14-22-40(23-15-6-4-13-21-39-26(42)28(32,33)34)24(16-8-7-10-18-36)37-19-11-2-1-9-17-35/h24,37H,1-23,35-36H2,(H,38,41)(H,39,42)
InChIKeyANLGXOFEGKOGCZ-UHFFFAOYSA-N
MW620.77 g/mol
LogP4.72
Rot. Bonds27

About N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide

N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide (PubChem CID 87127252) has the molecular formula C28H54F6N6O2 and a molecular weight of 620.77 g/mol. Its IUPAC name is N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide
PubChem CID87127252
Molecular FormulaC28H54F6N6O2
Molecular Weight620.77 g/mol
Exact Mass620.42
IUPAC NameN-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide
SMILESNCCCCCCNC(CCCCCN)N(CCCCCCNC(=O)C(F)(F)F)CCCCCCNC(=O)C(F)(F)F
InChIInChI=1S/C28H54F6N6O2/c29-27(30,31)25(41)38-20-12-3-5-14-22-40(23-15-6-4-13-21-39-26(42)28(32,33)34)24(16-8-7-10-18-36)37-19-11-2-1-9-17-35/h24,37H,1-23,35-36H2,(H,38,41)(H,39,42)
InChIKeyANLGXOFEGKOGCZ-UHFFFAOYSA-N
XLogP4.72
TPSA125.51 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.77
LogP ≤ 54.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide (CID 87127252) is N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide is NCCCCCCNC(CCCCCN)N(CCCCCCNC(=O)C(F)(F)F)CCCCCCNC(=O)C(F)(F)F.
What is the InChIKey of N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide?
The InChIKey is ANLGXOFEGKOGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54F6N6O2/c29-27(30,31)25(41)38-20-12-3-5-14-22-40(23-15-6-4-13-21-39-26(42)28(32,33)34)24(16-8-7-10-18-36)37-19-11-2-1-9-17-35/h24,37H,1-23,35-36H2,(H,38,41)(H,39,42).
What are the key properties of N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide?
N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide has a molecular weight of 620.77 g/mol, XLogP of 4.72, 27 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[6-amino-1-(6-aminohexylamino)hexyl]-[6-[(2,2,2-trifluoroacetyl)amino]hexyl]amino]hexyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 87127252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).