[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate

C41H78N4O5 — CID 73430562

IUPAC[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate
SMILESCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)NC(=O)CCNC(N)N
InChIInChI=1S/C41H78N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(47)49-35-37(45-38(46)33-34-44-41(42)43)36-50-40(48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,41,44H,3-14,19-36,42-43H2,1-2H3,(H,45,46)
InChIKeySDYPYCNDGYWNAW-UHFFFAOYSA-N
MW707.10 g/mol
LogP9.03
Rot. Bonds37

About [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate

[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate (PubChem CID 73430562) has the molecular formula C41H78N4O5 and a molecular weight of 707.10 g/mol. Its IUPAC name is [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate.

Molecular Properties

Compound Name[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate
PubChem CID73430562
Molecular FormulaC41H78N4O5
Molecular Weight707.10 g/mol
Exact Mass706.60
IUPAC Name[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate
SMILESCCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)NC(=O)CCNC(N)N
InChIInChI=1S/C41H78N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(47)49-35-37(45-38(46)33-34-44-41(42)43)36-50-40(48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,41,44H,3-14,19-36,42-43H2,1-2H3,(H,45,46)
InChIKeySDYPYCNDGYWNAW-UHFFFAOYSA-N
XLogP9.03
TPSA145.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds37
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.10
LogP ≤ 59.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-acetamidododecyl octadec-9-enoate
CID 54534222
2-methylpropyl (E)-octadec-10-enoate
CID 21291237
[2-hydroxy-3-[(Z)-icos-11-enoyl]oxypropyl] (Z)-icos-11-enoate
CID 131766684
[3-[(Z)-hexadec-9-enoyl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 88832893
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] (Z)-docos-13-enoate
CID 131801742
[(2S)-3-hexadecanoyloxy-2-hydroxypropyl] (E)-octadec-9-enoate
CID 124524475
[(2R)-2-hydroxy-3-octadecanoyloxypropyl] (Z)-icos-11-enoate
CID 131801762
[(2S)-2-hydroxy-3-[(Z)-octadec-11-enoyl]oxypropyl] (Z)-docos-13-enoate
CID 131801890
(3-hexadecanoyloxy-2-hydroxypropyl) (E)-octadec-9-enoate
CID 5363257
[2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] octadecanoate
CID 24802520
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-tetracos-15-enoate
CID 131801909
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] (Z)-hexadec-7-enoate
CID 131801715

Frequently Asked Questions

What is the IUPAC name of [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate?
The IUPAC name of [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate (CID 73430562) is [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate.
What is the SMILES notation for [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate?
The canonical SMILES for [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate is CCCCCCCC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCCC)NC(=O)CCNC(N)N.
What is the InChIKey of [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate?
The InChIKey is SDYPYCNDGYWNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H78N4O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-39(47)49-35-37(45-38(46)33-34-44-41(42)43)36-50-40(48)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15-18,37,41,44H,3-14,19-36,42-43H2,1-2H3,(H,45,46).
What are the key properties of [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate?
[2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate has a molecular weight of 707.10 g/mol, XLogP of 9.03, 37 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(diaminomethylamino)propanoylamino]-3-heptadec-9-enoyloxypropyl] heptadec-9-enoate is sourced from PubChem (CID 73430562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).