[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate

C60H118N2O5 — CID 164934108

IUPAC[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
SMILESCCCCCCCN(CCCN(C)C)C(=O)C(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCC)CCCCCCCCCOC(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C60H118N2O5/c1-8-13-18-31-40-51-62(52-43-50-61(6)7)58(63)55(44-38-29-25-23-27-32-41-53-66-59(64)56(46-34-19-14-9-2)47-35-20-15-10-3)45-39-30-26-24-28-33-42-54-67-60(65)57(48-36-21-16-11-4)49-37-22-17-12-5/h55-57H,8-54H2,1-7H3
InChIKeyIUCBNRKJBXXMSS-UHFFFAOYSA-N
MW947.61 g/mol
LogP17.80
Rot. Bonds53

About [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate

[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate (PubChem CID 164934108) has the molecular formula C60H118N2O5 and a molecular weight of 947.61 g/mol. Its IUPAC name is [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate.

Molecular Properties

Compound Name[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
PubChem CID164934108
Molecular FormulaC60H118N2O5
Molecular Weight947.61 g/mol
Exact Mass946.90
IUPAC Name[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate
SMILESCCCCCCCN(CCCN(C)C)C(=O)C(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCC)CCCCCCCCCOC(=O)C(CCCCCC)CCCCCC
InChIInChI=1S/C60H118N2O5/c1-8-13-18-31-40-51-62(52-43-50-61(6)7)58(63)55(44-38-29-25-23-27-32-41-53-66-59(64)56(46-34-19-14-9-2)47-35-20-15-10-3)45-39-30-26-24-28-33-42-54-67-60(65)57(48-36-21-16-11-4)49-37-22-17-12-5/h55-57H,8-54H2,1-7H3
InChIKeyIUCBNRKJBXXMSS-UHFFFAOYSA-N
XLogP17.80
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds53
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.61
LogP ≤ 517.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate with MolForge

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Related Compounds

3-(dimethylamino)propyl 2-butyloctanoate
CID 139372197
9-[4-(dimethylamino)butoxy-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldecanoate
CID 134498199
3-(dimethylamino)propyl 2-butylheptanoate
CID 90858053
9-[2-(dimethylamino)ethyl-[9-(2-hexyldecanoyloxy)nonyl]amino]nonyl 2-hexyldodecanoate
CID 167404985
decyl 2-hexylpentadecanoate
CID 175318740
decyl 2-octyltetradecanoate
CID 87368194
tridecyl 2-hexadecylicosanoate
CID 159510432
undecyl 2-heptyltridecanoate
CID 174740301
undecyl 2-heptyldodecanoate
CID 174658610
hexadecyl 2-hexylicosanoate
CID 87088758
decyl 2-hexyltetradecanoate
CID 57466026
3-(dimethylamino)propyl 12-(3-pentyloctanoyloxy)-2-[8-(3-pentyloctanoyloxy)octyl]dodecanoate
CID 118403754

Frequently Asked Questions

What is the IUPAC name of [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate?
The IUPAC name of [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate (CID 164934108) is [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate.
What is the SMILES notation for [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate?
The canonical SMILES for [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate is CCCCCCCN(CCCN(C)C)C(=O)C(CCCCCCCCCOC(=O)C(CCCCCC)CCCCCC)CCCCCCCCCOC(=O)C(CCCCCC)CCCCCC.
What is the InChIKey of [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate?
The InChIKey is IUCBNRKJBXXMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H118N2O5/c1-8-13-18-31-40-51-62(52-43-50-61(6)7)58(63)55(44-38-29-25-23-27-32-41-53-66-59(64)56(46-34-19-14-9-2)47-35-20-15-10-3)45-39-30-26-24-28-33-42-54-67-60(65)57(48-36-21-16-11-4)49-37-22-17-12-5/h55-57H,8-54H2,1-7H3.
What are the key properties of [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate?
[10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate has a molecular weight of 947.61 g/mol, XLogP of 17.80, 53 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10-[3-(dimethylamino)propyl-heptylcarbamoyl]-19-(2-hexyloctanoyloxy)nonadecyl] 2-hexyloctanoate is sourced from PubChem (CID 164934108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).