1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid

C43H87F3N14O3 — CID 176545449

IUPAC1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN=C(N)N)C(=O)N(CCCCCCCCN=C(N)N)CCCCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C41H86N14O.C2HF3O2/c42-37(43)49-27-17-9-1-5-13-21-31-54(32-22-14-6-2-10-18-28-50-38(44)45)41(56)55(33-23-15-7-3-11-19-29-51-39(46)47)34-24-16-8-4-12-20-30-52-40(48)53-35-36-25-26-36;3-2(4,5)1(6)7/h36H,1-35H2,(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)(H3,48,52,53);(H,6,7)
InChIKeyXRRPGWAZPGFFQM-UHFFFAOYSA-N
MW905.26 g/mol
LogP6.05
Rot. Bonds38

About 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid

1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 176545449) has the molecular formula C43H87F3N14O3 and a molecular weight of 905.26 g/mol. Its IUPAC name is 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid
PubChem CID176545449
Molecular FormulaC43H87F3N14O3
Molecular Weight905.26 g/mol
Exact Mass904.70
IUPAC Name1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN=C(N)N)C(=O)N(CCCCCCCCN=C(N)N)CCCCCCCCN/C(N)=N/CC1CC1
InChIInChI=1S/C41H86N14O.C2HF3O2/c42-37(43)49-27-17-9-1-5-13-21-31-54(32-22-14-6-2-10-18-28-50-38(44)45)41(56)55(33-23-15-7-3-11-19-29-51-39(46)47)34-24-16-8-4-12-20-30-52-40(48)53-35-36-25-26-36;3-2(4,5)1(6)7/h36H,1-35H2,(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)(H3,48,52,53);(H,6,7)
InChIKeyXRRPGWAZPGFFQM-UHFFFAOYSA-N
XLogP6.05
TPSA301.96 Ų
H-Bond Donors10
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500905.26
LogP ≤ 56.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 106

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'}

Analyze 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1,3-tris[6-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]hexyl]-3-[6-(diaminomethylideneamino)hexyl]urea
CID 155523273
2-[8-(8-carbamimidamidooctylamino)octyl]-1-prop-2-ynylguanidine;tris(2,2,2-trifluoroacetic acid)
CID 176541692
1-[12-(diaminomethylideneamino)dodecyl]guanidine;tetrahydrochloride
CID 176518301
1-[10-(diaminomethylideneamino)decyl]guanidine;hydron;dichloride
CID 176533607
1-[8-[8-(diaminomethylideneamino)octoxy]octyl]guanidine
CID 176522885
1-[6-(diaminomethylideneamino)hexyl]guanidine;nitric acid
CID 176530052
CID 176532250
CID 176532250
chlorobenzene;1-[6-(diaminomethylideneamino)hexyl]guanidine
CID 176532079
N-(3-carbamimidamidopropyl)-N-[3-(diaminomethylideneamino)propyl]-4,4-dimethylpentanamide
CID 176527557
(2R)-2,6-bis(diaminomethylideneamino)-N-dodecylhexanamide;bis(2,2,2-trifluoroacetic acid)
CID 53230567
2-(cyclopropylmethyl)-1-heptylguanidine;methanesulfonic acid
CID 24879509
N'-[4-(3-aminobutylamino)butyl]-N'-[6-(diaminomethylideneamino)hexyl]oxamide;2,2,2-trifluoroacetic acid
CID 174425986

Frequently Asked Questions

What is the IUPAC name of 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid (CID 176545449) is 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)NCCCCCCCCN(CCCCCCCCN=C(N)N)C(=O)N(CCCCCCCCN=C(N)N)CCCCCCCCN/C(N)=N/CC1CC1.
What is the InChIKey of 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is XRRPGWAZPGFFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H86N14O.C2HF3O2/c42-37(43)49-27-17-9-1-5-13-21-31-54(32-22-14-6-2-10-18-28-50-38(44)45)41(56)55(33-23-15-7-3-11-19-29-51-39(46)47)34-24-16-8-4-12-20-30-52-40(48)53-35-36-25-26-36;3-2(4,5)1(6)7/h36H,1-35H2,(H4,42,43,49)(H4,44,45,50)(H4,46,47,51)(H3,48,52,53);(H,6,7).
What are the key properties of 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid?
1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 905.26 g/mol, XLogP of 6.05, 38 rotatable bonds, 10 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-carbamimidamidooctyl)-3-[8-[[N'-(cyclopropylmethyl)carbamimidoyl]amino]octyl]-1,3-bis[8-(diaminomethylideneamino)octyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 176545449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).