3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide

C44H88N6O — CID 85067269

IUPAC3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN/C(=N/CCN)NCCN
InChIInChI=1S/C44H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-50(43(51)35-38-47-44(48-39-36-45)49-40-37-46)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,45-46H2,1-2H3,(H2,47,48,49)
InChIKeyQSVCMEPFMNWFTP-UHFFFAOYSA-N
MW717.23 g/mol
LogP10.73
Rot. Bonds39

About 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide

3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide (PubChem CID 85067269) has the molecular formula C44H88N6O and a molecular weight of 717.23 g/mol. Its IUPAC name is 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide.

Molecular Properties

Compound Name3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
PubChem CID85067269
Molecular FormulaC44H88N6O
Molecular Weight717.23 g/mol
Exact Mass716.70
IUPAC Name3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN/C(=N/CCN)NCCN
InChIInChI=1S/C44H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-50(43(51)35-38-47-44(48-39-36-45)49-40-37-46)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,45-46H2,1-2H3,(H2,47,48,49)
InChIKeyQSVCMEPFMNWFTP-UHFFFAOYSA-N
XLogP10.73
TPSA108.77 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.23
LogP ≤ 510.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-[2-amino-3-[hexadecyl-[(Z)-octadec-9-enyl]amino]-3-oxopropyl]-5-(diaminomethylideneamino)pentanamide
CID 11571456
3-(diaminomethylideneamino)-N,N-bis[(E)-octadec-9-enyl]propanamide
CID 19351679
3-(diaminomethylideneamino)-N-[(E)-octadec-9-enyl]-N-octadecylpropanamide
CID 19351681
3-(diaminomethylideneamino)-N-octadec-9-enyl-N-octadecylpropanamide
CID 53755071
N-[2-(4,5-dihydro-1H-imidazol-3-ium-3-yl)icosan-2-yl]octadec-9-enamide
CID 54069228
tert-butyl N-[2-[[amino-[[3-[bis(octadec-9-enyl)amino]-3-oxopropyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]methylidene]amino]ethyl]carbamate
CID 54139744
3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
CID 54317730
3-(diaminomethylideneamino)-N,N-bis(octadec-9-enyl)propanamide
CID 54494378
(E)-N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide
CID 59309537
(Z)-N-[1-(1-heptadec-2-enyl-4,5-dihydroimidazol-1-ium-1-yl)ethyl]octadec-9-enamide
CID 68139586
N-[1-(4,5-dihydroimidazol-1-yl)ethyl]octadec-9-enamide
CID 69505024
N-[1-(hexadecylamino)-4-[methyl-(N'-methylcarbamimidoyl)amino]-1-oxobutan-2-yl]octadec-9-enamide
CID 72252718

Frequently Asked Questions

What is the IUPAC name of 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
The IUPAC name of 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide (CID 85067269) is 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide.
What is the SMILES notation for 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
The canonical SMILES for 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN/C(=N/CCN)NCCN.
What is the InChIKey of 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
The InChIKey is QSVCMEPFMNWFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-41-50(43(51)35-38-47-44(48-39-36-45)49-40-37-46)42-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,45-46H2,1-2H3,(H2,47,48,49).
What are the key properties of 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide has a molecular weight of 717.23 g/mol, XLogP of 10.73, 39 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[N,N'-bis(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide is sourced from PubChem (CID 85067269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).