N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid

C19H38F3N7O4 — CID 174425986

IUPACN'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid
SMILESCC(N)CCNCCCCN(CCCCCCN=C(N)N)C(=O)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H37N7O2.C2HF3O2/c1-14(18)8-11-22-9-5-7-13-24(16(26)15(19)25)12-6-3-2-4-10-23-17(20)21;3-2(4,5)1(6)7/h14,22H,2-13,18H2,1H3,(H2,19,25)(H4,20,21,23);(H,6,7)
InChIKeyAOHCHJNALBRCCS-UHFFFAOYSA-N
MW485.55 g/mol
LogP-0.13
Rot. Bonds15

About N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid

N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid (PubChem CID 174425986) has the molecular formula C19H38F3N7O4 and a molecular weight of 485.55 g/mol. Its IUPAC name is N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid
PubChem CID174425986
Molecular FormulaC19H38F3N7O4
Molecular Weight485.55 g/mol
Exact Mass485.29
IUPAC NameN'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid
SMILESCC(N)CCNCCCCN(CCCCCCN=C(N)N)C(=O)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H37N7O2.C2HF3O2/c1-14(18)8-11-22-9-5-7-13-24(16(26)15(19)25)12-6-3-2-4-10-23-17(20)21;3-2(4,5)1(6)7/h14,22H,2-13,18H2,1H3,(H2,19,25)(H4,20,21,23);(H,6,7)
InChIKeyAOHCHJNALBRCCS-UHFFFAOYSA-N
XLogP-0.13
TPSA203.15 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.55
LogP ≤ 5-0.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide;tris(2,2,2-trifluoroacetic acid)
CID 19043111
N-[4-(3-aminobutylamino)butyl]-N'-[8-(diaminomethylideneamino)octyl]-2-hydroxypropanediamide
CID 19043112
N-[acetyl-[6-(diaminomethylideneamino)hexyl]amino]-N-[4-[[(3R)-3-aminobutyl]amino]butoxy]formamide
CID 174332535
2-[4-(3-aminopropylamino)butylcarbamoylamino]-N-[8-(diaminomethylideneamino)octyl]acetamide;tris(2,2,2-trifluoroacetic acid)
CID 19000114
(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)
CID 53230567
4-(3-aminopropylamino)butyl-[2-[6-(diaminomethylideneamino)hexylamino]-2-oxoethyl]carbamic acid
CID 56651909
(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoic acid;2,2,2-trifluoroacetic acid
CID 175772240
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(2-methylpentanoylamino)propyl]butanediamide
CID 11342260
N-[3-[3-(diaminomethylideneamino)propylamino]propyl]-N',N'-bis[3-(5-methylhexanoylamino)propyl]butanediamide
CID 11467613
N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-N',N'-bis[2-(hexadecanoylamino)ethyl]butanediamide;2,2,2-trifluoroacetic acid
CID 56849484
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Frequently Asked Questions

What is the IUPAC name of N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid (CID 174425986) is N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid is CC(N)CCNCCCCN(CCCCCCN=C(N)N)C(=O)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AOHCHJNALBRCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N7O2.C2HF3O2/c1-14(18)8-11-22-9-5-7-13-24(16(26)15(19)25)12-6-3-2-4-10-23-17(20)21;3-2(4,5)1(6)7/h14,22H,2-13,18H2,1H3,(H2,19,25)(H4,20,21,23);(H,6,7).
What are the key properties of N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid?
N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid has a molecular weight of 485.55 g/mol, XLogP of -0.13, 15 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174425986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).