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

C38H56F12N10O10S2 — CID 56954228

IUPACN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.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/C30H52N10O2S2.4C2HF3O2/c31-27(35-19-13-15-23-21-37-29(33)43-23)39-25(41)17-11-9-7-5-3-1-2-4-6-8-10-12-18-26(42)40-28(32)36-20-14-16-24-22-38-30(34)44-24;4*3-2(4,5)1(6)7/h21-22H,1-20H2,(H2,33,37)(H2,34,38)(H3,31,35,39,41)(H3,32,36,40,42);4*(H,6,7)
InChIKeyIVBVFCZFKYWZOY-UHFFFAOYSA-N
MW1105.04 g/mol
LogP7.19
Rot. Bonds23

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

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 56954228) has the molecular formula C38H56F12N10O10S2 and a molecular weight of 1105.04 g/mol. Its IUPAC name is N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
PubChem CID56954228
Molecular FormulaC38H56F12N10O10S2
Molecular Weight1105.04 g/mol
Exact Mass1104.34
IUPAC NameN,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)
SMILESN/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.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/C30H52N10O2S2.4C2HF3O2/c31-27(35-19-13-15-23-21-37-29(33)43-23)39-25(41)17-11-9-7-5-3-1-2-4-6-8-10-12-18-26(42)40-28(32)36-20-14-16-24-22-38-30(34)44-24;4*3-2(4,5)1(6)7/h21-22H,1-20H2,(H2,33,37)(H2,34,38)(H3,31,35,39,41)(H3,32,36,40,42);4*(H,6,7)
InChIKeyIVBVFCZFKYWZOY-UHFFFAOYSA-N
XLogP7.19
TPSA361.98 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001105.04
LogP ≤ 57.19
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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Related Compounds

N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide
CID 56954129
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide
CID 56954227
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide
CID 56954229
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide
CID 56954231
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]octanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954128
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954226
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]docosanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954230
N'-[N'-[3-(2-amino-4-methyl-1,3-thiazol-5-yl)propyl]carbamimidoyl]-N-[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]decanediamide;tetrakis(2,2,2-trifluoroacetic acid)
CID 56954512

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[N'-[3-(2-amino-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-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) (CID 56954228) is N,N'-bis[N'-[3-(2-amino-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-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-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) is N/C(=N\CCCc1cnc(N)s1)NC(=O)CCCCCCCCCCCCCCC(=O)N/C(N)=N/CCCc1cnc(N)s1.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-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
The InChIKey is IVBVFCZFKYWZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52N10O2S2.4C2HF3O2/c31-27(35-19-13-15-23-21-37-29(33)43-23)39-25(41)17-11-9-7-5-3-1-2-4-6-8-10-12-18-26(42)40-28(32)36-20-14-16-24-22-38-30(34)44-24;4*3-2(4,5)1(6)7/h21-22H,1-20H2,(H2,33,37)(H2,34,38)(H3,31,35,39,41)(H3,32,36,40,42);4*(H,6,7).
What are the key properties of N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid)?
N,N'-bis[N'-[3-(2-amino-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 1105.04 g/mol, XLogP of 7.19, 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-1,3-thiazol-5-yl)propyl]carbamimidoyl]hexadecanediamide;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 56954228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).