2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate

C26H51N3O2 — CID 42643653

IUPAC2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
SMILES[H]/N=C(\N)N(C)CCOC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C26H51N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(30)31-24-23-29(2)26(27)28/h10-11H,3-9,12-24H2,1-2H3,(H3,27,28)/b11-10+
InChIKeyGQCDPRLZXCDWCT-ZHACJKMWSA-N
MW437.71 g/mol
LogP6.95
Rot. Bonds22

About 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate

2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate (PubChem CID 42643653) has the molecular formula C26H51N3O2 and a molecular weight of 437.71 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
PubChem CID42643653
Molecular FormulaC26H51N3O2
Molecular Weight437.71 g/mol
Exact Mass437.40
IUPAC Name2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate
SMILES[H]/N=C(\N)N(C)CCOC(=O)CCCCCCCCCCC/C=C/CCCCCCCC
InChIInChI=1S/C26H51N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(30)31-24-23-29(2)26(27)28/h10-11H,3-9,12-24H2,1-2H3,(H3,27,28)/b11-10+
InChIKeyGQCDPRLZXCDWCT-ZHACJKMWSA-N
XLogP6.95
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.71
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[methyl-[(Z)-octadec-9-enoyl]amino]ethyl (Z)-octadec-9-enoate
CID 54611864
[2-[carbamimidoyl(methyl)amino]acetyl] (Z)-docos-13-enoate
CID 87580175
2-[methyl-[2-[(Z)-octadec-9-enoyl]oxyethyl]amino]ethyl (Z)-octadec-9-enoate;hydrochloride
CID 173188772
2-[methyl(2-octadeca-9,12-dienoyloxyethyl)amino]ethyl octadeca-9,12-dienoate
CID 123369708
2-[[N-(diaminomethylidene)carbamimidoyl]-(2-octadec-9-enoyloxyethyl)amino]ethyl octadec-9-enoate
CID 54093167
2-[2-(dimethylamino)ethyl-methylamino]ethyl (Z)-octadec-9-enoate
CID 118631049
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
octyl (E)-icos-9-enoate
CID 44611210
octadecyl (Z)-hexadec-9-enoate
CID 5365187
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate (CID 42643653) is 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate is [H]/N=C(\N)N(C)CCOC(=O)CCCCCCCCCCC/C=C/CCCCCCCC.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate?
The InChIKey is GQCDPRLZXCDWCT-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H51N3O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-25(30)31-24-23-29(2)26(27)28/h10-11H,3-9,12-24H2,1-2H3,(H3,27,28)/b11-10+.
What are the key properties of 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate?
2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate has a molecular weight of 437.71 g/mol, XLogP of 6.95, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]ethyl (E)-docos-13-enoate is sourced from PubChem (CID 42643653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).