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

C36H52F12N10O10S2 — CID 56954001

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCC(=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/C28H48N10O2S2.4C2HF3O2/c1-19-21(41-27(31)35-19)13-11-17-33-25(29)37-23(39)15-9-7-5-3-4-6-8-10-16-24(40)38-26(30)34-18-12-14-22-20(2)36-28(32)42-22;4*3-2(4,5)1(6)7/h3-18H2,1-2H3,(H2,31,35)(H2,32,36)(H3,29,33,37,39)(H3,30,34,38,40);4*(H,6,7)
InChIKeyUCFKSPLFKFKCJD-UHFFFAOYSA-N
MW1076.98 g/mol
LogP6.24
Rot. Bonds19

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954001) has the molecular formula C36H52F12N10O10S2 and a molecular weight of 1076.98 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide;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]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56954001
Molecular FormulaC36H52F12N10O10S2
Molecular Weight1076.98 g/mol
Exact Mass1076.31
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCC(=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/C28H48N10O2S2.4C2HF3O2/c1-19-21(41-27(31)35-19)13-11-17-33-25(29)37-23(39)15-9-7-5-3-4-6-8-10-16-24(40)38-26(30)34-18-12-14-22-20(2)36-28(32)42-22;4*3-2(4,5)1(6)7/h3-18H2,1-2H3,(H2,31,35)(H2,32,36)(H3,29,33,37,39)(H3,30,34,38,40);4*(H,6,7)
InChIKeyUCFKSPLFKFKCJD-UHFFFAOYSA-N
XLogP6.24
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001076.98
LogP ≤ 56.24
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]dodecanediamide;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]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954001) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide;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]dodecanediamide;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]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCCCCC(=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]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is UCFKSPLFKFKCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N10O2S2.4C2HF3O2/c1-19-21(41-27(31)35-19)13-11-17-33-25(29)37-23(39)15-9-7-5-3-4-6-8-10-16-24(40)38-26(30)34-18-12-14-22-20(2)36-28(32)42-22;4*3-2(4,5)1(6)7/h3-18H2,1-2H3,(H2,31,35)(H2,32,36)(H3,29,33,37,39)(H3,30,34,38,40);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]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1076.98 g/mol, XLogP of 6.24, 19 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]dodecanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).