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

C44H88N6O — CID 54317730

IUPAC3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN(CCN)/C(N)=N/CCN
InChIInChI=1S/C44H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(43(51)35-41-50(42-37-46)44(47)48-38-36-45)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,45-46H2,1-2H3,(H2,47,48)
InChIKeySPKSKHJQUKMVBR-UHFFFAOYSA-N
MW717.23 g/mol
LogP10.81
Rot. Bonds39

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

3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide (PubChem CID 54317730) has the molecular formula C44H88N6O and a molecular weight of 717.23 g/mol. Its IUPAC name is 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide.

Molecular Properties

Compound Name3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
PubChem CID54317730
Molecular FormulaC44H88N6O
Molecular Weight717.23 g/mol
Exact Mass716.70
IUPAC Name3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide
SMILESCCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN(CCN)/C(N)=N/CCN
InChIInChI=1S/C44H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(43(51)35-41-50(42-37-46)44(47)48-38-36-45)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,45-46H2,1-2H3,(H2,47,48)
InChIKeySPKSKHJQUKMVBR-UHFFFAOYSA-N
XLogP10.81
TPSA113.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds39
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.23
LogP ≤ 510.81
H-Bond Donors ≤ 53
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

N-tetradecyl-N-undecyloctadec-9-enamide
CID 173113706
5-[[amino-(dioctadecylamino)methylidene]amino]pentanamide
CID 139836174
2-chloro-N,N-bis[(Z)-octadec-9-enyl]acetamide
CID 162712758
N-(2-aminoethyl)-N-butylheptanamide
CID 114754100
1,1-bis[(Z)-docos-13-enyl]urea
CID 174515686
5-amino-N-[2-[[2-[[2-[(2-amino-2-oxoethyl)-[(Z)-octadec-9-enyl]amino]-2-oxoethyl]-dodecylamino]-2-oxoethyl]-[(Z)-octadec-9-enyl]amino]-2-oxoethyl]-N-dodecylpentanamide
CID 167696245
4-amino-N,N-di(tetradecyl)butanamide
CID 169149946
N,N-bis[8-(diaminomethylideneamino)octyl]octadecanamide
CID 11949663
3-amino-N,N-bis(2-octadec-9-enoxyethyl)propanamide
CID 123896658
[3-[bis[(9Z,12Z)-octadeca-9,12-dienyl]amino]-3-oxopropyl] 5-aminopentanoate
CID 139565762
N',N'-dioctylhexanediamide
CID 53437404
N,N-bis(2-aminoethyl)-12-hydroxyoctadecanamide
CID 154347241

Frequently Asked Questions

What is the IUPAC name of 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
The IUPAC name of 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide (CID 54317730) is 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide.
What is the SMILES notation for 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
The canonical SMILES for 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide is CCCCCCCCC=CCCCCCCCCN(CCCCCCCCC=CCCCCCCCC)C(=O)CCN(CCN)/C(N)=N/CCN.
What is the InChIKey of 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
The InChIKey is SPKSKHJQUKMVBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H88N6O/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-39-49(43(51)35-41-50(42-37-46)44(47)48-38-36-45)40-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h17-20H,3-16,21-42,45-46H2,1-2H3,(H2,47,48).
What are the key properties of 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide?
3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide has a molecular weight of 717.23 g/mol, XLogP of 10.81, 39 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-aminoethyl-[N'-(2-aminoethyl)carbamimidoyl]amino]-N,N-bis(octadec-9-enyl)propanamide is sourced from PubChem (CID 54317730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).