bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate

C114H223ClN6O18 — CID 159091028

IUPACbis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OCCCN(C)C.CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OCCCN(C)C.CCCCCCCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCCCCCCCC.CN(C)CCCOC(=O)Cl
InChIInChI=1S/2C38H74N2O6.C32H63NO4.C6H12ClNO2/c2*1-5-7-9-11-13-15-17-19-21-23-25-28-36(41)44-34-31-40(38(43)46-33-27-30-39(3)4)32-35-45-37(42)29-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-31(34)36-29-27-33-28-30-37-32(35)26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2)4-3-5-10-6(7)9/h2*5-35H2,1-4H3;33H,3-30H2,1-2H3;3-5H2,1-2H3
InChIKeyKCBDAHUKFPTXAL-UHFFFAOYSA-N
MW2001.51 g/mol
LogP30.11
Rot. Bonds102

About bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate

bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate (PubChem CID 159091028) has the molecular formula C114H223ClN6O18 and a molecular weight of 2001.51 g/mol. Its IUPAC name is bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate.

Molecular Properties

Compound Namebis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate
PubChem CID159091028
Molecular FormulaC114H223ClN6O18
Molecular Weight2001.51 g/mol
Exact Mass1999.64
IUPAC Namebis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OCCCN(C)C.CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OCCCN(C)C.CCCCCCCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCCCCCCCC.CN(C)CCCOC(=O)Cl
InChIInChI=1S/2C38H74N2O6.C32H63NO4.C6H12ClNO2/c2*1-5-7-9-11-13-15-17-19-21-23-25-28-36(41)44-34-31-40(38(43)46-33-27-30-39(3)4)32-35-45-37(42)29-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-31(34)36-29-27-33-28-30-37-32(35)26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2)4-3-5-10-6(7)9/h2*5-35H2,1-4H3;33H,3-30H2,1-2H3;3-5H2,1-2H3
InChIKeyKCBDAHUKFPTXAL-UHFFFAOYSA-N
XLogP30.11
TPSA264.93 Ų
H-Bond Donors1
H-Bond Acceptors22
Rotatable Bonds102
Heavy Atoms139
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002001.51
LogP ≤ 530.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-[2-[3-(dimethylamino)propoxycarbonyl-[2-[4-dodecanoyloxy-3-(dodecanoyloxymethyl)butanoyl]oxyethyl]amino]ethoxy]-2-(dodecoxymethyl)-4-oxobutyl] dodecanoate
CID 169233842
2-(2-nonanoyloxyethylamino)ethyl nonanoate
CID 101278322
[2-[4-[3-(dimethylamino)propoxycarbonyl-[4-[1,3-di(nonanoyloxy)propan-2-yloxy]-4-oxobutyl]amino]butanoyloxy]-3-nonanoyloxypropyl] nonanoate
CID 168884847
3-[4-(dimethylamino)butylamino]propyl pentanoate
CID 174293227
3-(dimethylamino)propyl 8-(2-octylcyclopropyl)octanoate
CID 58163593
2-[2-(dimethylamino)ethyl-methylamino]ethyl pentadecanoate
CID 118631053
3-(dimethylamino)propyl 9-methyloctadecanoate
CID 89159646
dodecyl tridecanoate;N-octyloctan-1-amine
CID 88604290
2-(ethylamino)ethyl tetradecanoate
CID 22321443
butyl 4-(dimethylamino)butanoate
CID 89434908
2-(2-propoxyethylamino)ethyl dodecanoate
CID 118029095
dodecyl 3-(dimethylamino)propanoate
CID 11483031

Frequently Asked Questions

What is the IUPAC name of bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate?
The IUPAC name of bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate (CID 159091028) is bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate.
What is the SMILES notation for bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate?
The canonical SMILES for bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OCCCN(C)C.CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OCCCN(C)C.CCCCCCCCCCCCCC(=O)OCCNCCOC(=O)CCCCCCCCCCCCC.CN(C)CCCOC(=O)Cl.
What is the InChIKey of bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate?
The InChIKey is KCBDAHUKFPTXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H74N2O6.C32H63NO4.C6H12ClNO2/c2*1-5-7-9-11-13-15-17-19-21-23-25-28-36(41)44-34-31-40(38(43)46-33-27-30-39(3)4)32-35-45-37(42)29-26-24-22-20-18-16-14-12-10-8-6-2;1-3-5-7-9-11-13-15-17-19-21-23-25-31(34)36-29-27-33-28-30-37-32(35)26-24-22-20-18-16-14-12-10-8-6-4-2;1-8(2)4-3-5-10-6(7)9/h2*5-35H2,1-4H3;33H,3-30H2,1-2H3;3-5H2,1-2H3.
What are the key properties of bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate?
bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate has a molecular weight of 2001.51 g/mol, XLogP of 30.11, 102 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[3-(dimethylamino)propoxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate);3-(dimethylamino)propyl carbonochloridate;2-(2-tetradecanoyloxyethylamino)ethyl tetradecanoate is sourced from PubChem (CID 159091028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).