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

C33H46F12N10O10S2 — CID 56953997

IUPACN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCC(=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/C25H42N10O2S2.4C2HF3O2/c1-16-18(38-24(28)32-16)10-8-14-30-22(26)34-20(36)12-6-4-3-5-7-13-21(37)35-23(27)31-15-9-11-19-17(2)33-25(29)39-19;4*3-2(4,5)1(6)7/h3-15H2,1-2H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37);4*(H,6,7)
InChIKeyAHBRUODAWXLWOW-UHFFFAOYSA-N
MW1034.90 g/mol
LogP5.07
Rot. Bonds16

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

N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56953997) has the molecular formula C33H46F12N10O10S2 and a molecular weight of 1034.90 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide;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]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56953997
Molecular FormulaC33H46F12N10O10S2
Molecular Weight1034.90 g/mol
Exact Mass1034.26
IUPAC NameN,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCC(=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/C25H42N10O2S2.4C2HF3O2/c1-16-18(38-24(28)32-16)10-8-14-30-22(26)34-20(36)12-6-4-3-5-7-13-21(37)35-23(27)31-15-9-11-19-17(2)33-25(29)39-19;4*3-2(4,5)1(6)7/h3-15H2,1-2H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37);4*(H,6,7)
InChIKeyAHBRUODAWXLWOW-UHFFFAOYSA-N
XLogP5.07
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms67
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001034.90
LogP ≤ 55.07
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]nonanediamide;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]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56953997) is N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide;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]nonanediamide;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]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid) is Cc1nc(N)sc1CCC/N=C(\N)NC(=O)CCCCCCCC(=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]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is AHBRUODAWXLWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N10O2S2.4C2HF3O2/c1-16-18(38-24(28)32-16)10-8-14-30-22(26)34-20(36)12-6-4-3-5-7-13-21(37)35-23(27)31-15-9-11-19-17(2)33-25(29)39-19;4*3-2(4,5)1(6)7/h3-15H2,1-2H3,(H2,28,32)(H2,29,33)(H3,26,30,34,36)(H3,27,31,35,37);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]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1034.90 g/mol, XLogP of 5.07, 16 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]nonanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56953997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).