N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)

C40H60F12N10O10S2 — CID 56954124

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H56N10O2S2.4C2HF3O2/c1-23-25(45-31(35)39-23)17-15-21-37-29(33)41-27(43)19-13-11-9-7-5-3-4-6-8-10-12-14-20-28(44)42-30(34)38-22-16-18-26-24(2)40-32(36)46-26;4*3-2(4,5)1(6)7/h3-22H2,1-2H3,(H2,35,39)(H2,36,40)(H3,33,37,41,43)(H3,34,38,42,44);4*(H,6,7)
InChIKeyIKAKVDXWYDKLJJ-UHFFFAOYSA-N
MW1133.09 g/mol
LogP7.80
Rot. Bonds23

About N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954124) has the molecular formula C40H60F12N10O10S2 and a molecular weight of 1133.09 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56954124
Molecular FormulaC40H60F12N10O10S2
Molecular Weight1133.09 g/mol
Exact Mass1132.37
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C32H56N10O2S2.4C2HF3O2/c1-23-25(45-31(35)39-23)17-15-21-37-29(33)41-27(43)19-13-11-9-7-5-3-4-6-8-10-12-14-20-28(44)42-30(34)38-22-16-18-26-24(2)40-32(36)46-26;4*3-2(4,5)1(6)7/h3-22H2,1-2H3,(H2,35,39)(H2,36,40)(H3,33,37,41,43)(H3,34,38,42,44);4*(H,6,7)
InChIKeyIKAKVDXWYDKLJJ-UHFFFAOYSA-N
XLogP7.80
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms74
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001133.09
LogP ≤ 57.80
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954124) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1sc(N)nc1C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is IKAKVDXWYDKLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N10O2S2.4C2HF3O2/c1-23-25(45-31(35)39-23)17-15-21-37-29(33)41-27(43)19-13-11-9-7-5-3-4-6-8-10-12-14-20-28(44)42-30(34)38-22-16-18-26-24(2)40-32(36)46-26;4*3-2(4,5)1(6)7/h3-22H2,1-2H3,(H2,35,39)(H2,36,40)(H3,33,37,41,43)(H3,34,38,42,44);4*(H,6,7).
What are the key properties of N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1133.09 g/mol, XLogP of 7.80, 23 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).