[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate

C66H112N2O11S — CID 177227112

IUPAC[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate
SMILESCCCCC#CCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCC#CCCCC)OCCC#CCCCC)N(CCCN(C)C)C(=O)SCCC(=O)OC(CCC)CCCCCC)OCCC#CCCCC
InChIInChI=1S/C66H112N2O11S/c1-9-15-20-25-29-38-52-73-64(74-53-39-30-26-21-16-10-2)47-36-34-45-61(69)77-57-59(68(51-42-50-67(7)8)66(72)80-56-49-63(71)79-60(43-14-6)44-33-24-19-13-5)58-78-62(70)46-35-37-48-65(75-54-40-31-27-22-17-11-3)76-55-41-32-28-23-18-12-4/h59-60,64-65H,9-24,33-58H2,1-8H3
InChIKeyGEZBFGOUEOVCPB-UHFFFAOYSA-N
MW1141.69 g/mol
LogP14.79
Rot. Bonds50

About [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate

[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate (PubChem CID 177227112) has the molecular formula C66H112N2O11S and a molecular weight of 1141.69 g/mol. Its IUPAC name is [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate.

Molecular Properties

Compound Name[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate
PubChem CID177227112
Molecular FormulaC66H112N2O11S
Molecular Weight1141.69 g/mol
Exact Mass1140.80
IUPAC Name[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate
SMILESCCCCC#CCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCC#CCCCC)OCCC#CCCCC)N(CCCN(C)C)C(=O)SCCC(=O)OC(CCC)CCCCCC)OCCC#CCCCC
InChIInChI=1S/C66H112N2O11S/c1-9-15-20-25-29-38-52-73-64(74-53-39-30-26-21-16-10-2)47-36-34-45-61(69)77-57-59(68(51-42-50-67(7)8)66(72)80-56-49-63(71)79-60(43-14-6)44-33-24-19-13-5)58-78-62(70)46-35-37-48-65(75-54-40-31-27-22-17-11-3)76-55-41-32-28-23-18-12-4/h59-60,64-65H,9-24,33-58H2,1-8H3
InChIKeyGEZBFGOUEOVCPB-UHFFFAOYSA-N
XLogP14.79
TPSA139.37 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds50
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001141.69
LogP ≤ 514.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate with MolForge

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Related Compounds

[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-dioctoxyhexanoyloxy)propyl] 6,6-dioctoxyhexanoate
CID 177227040
[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(6,6-diheptoxyhexanoyloxy)propyl] (Z)-octadec-9-enoate
CID 177227154
10-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(10-decan-4-yloxy-10-oxodecanoyl)oxypropyl] decanedioate
CID 170657171
8-O-decan-4-yl 1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-(8-decan-4-yloxy-8-oxooctanoyl)oxypropyl] octanedioate
CID 176802565
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[4-(dimethylamino)butyl]amino]-3-(10-octan-3-yloxy-10-oxodecanoyl)oxypropyl] 10-O-octan-3-yl decanedioate
CID 176802541
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[6-(dimethylamino)hexyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802568
[4-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[5-(dimethylamino)pentyl]amino]-3-[4-(2-hexyldecanoyloxy)butanoyloxy]propoxy]-4-oxobutyl] 2-hexyldecanoate
CID 176802532
2-[5-(dimethylamino)pentanoyloxy]heptadecyl undecanoate
CID 169320630
1-O-[2-[(4-decan-4-yloxy-4-oxobutanoyl)-[3-(dimethylamino)propyl]amino]-3-(4-decoxy-2-hexanoyloxy-4-oxobutanoyl)oxypropyl] 4-O-decyl 2-hexanoyloxybutanedioate
CID 170618838
2-nonyldodecyl 8-[4-(dimethylamino)butanoyloxy]pentadecanoate
CID 171659230
1-O-tetradecan-7-yl 19-O-tridecan-7-yl 10-[3-(dimethylamino)propyl-octanoylamino]nonadecanedioate
CID 146326022
4-octyldodecyl 6-[4-(dimethylamino)butanoyloxy]tridecanoate
CID 166117792

Frequently Asked Questions

What is the IUPAC name of [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate?
The IUPAC name of [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate (CID 177227112) is [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate.
What is the SMILES notation for [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate?
The canonical SMILES for [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate is CCCCC#CCCOC(CCCCC(=O)OCC(COC(=O)CCCCC(OCCC#CCCCC)OCCC#CCCCC)N(CCCN(C)C)C(=O)SCCC(=O)OC(CCC)CCCCCC)OCCC#CCCCC.
What is the InChIKey of [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate?
The InChIKey is GEZBFGOUEOVCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H112N2O11S/c1-9-15-20-25-29-38-52-73-64(74-53-39-30-26-21-16-10-2)47-36-34-45-61(69)77-57-59(68(51-42-50-67(7)8)66(72)80-56-49-63(71)79-60(43-14-6)44-33-24-19-13-5)58-78-62(70)46-35-37-48-65(75-54-40-31-27-22-17-11-3)76-55-41-32-28-23-18-12-4/h59-60,64-65H,9-24,33-58H2,1-8H3.
What are the key properties of [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate?
[3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate has a molecular weight of 1141.69 g/mol, XLogP of 14.79, 50 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6,6-bis(oct-3-ynoxy)hexanoyloxy]-2-[(3-decan-4-yloxy-3-oxopropyl)sulfanylcarbonyl-[3-(dimethylamino)propyl]amino]propyl] 6,6-bis(oct-3-ynoxy)hexanoate is sourced from PubChem (CID 177227112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).