tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate

C62H121ClN2O11 — CID 162255791

IUPACtert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
SMILESCC(C)(C)OC(=O)N(CCO)CCO.CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C37H71NO6.C16H31ClO.C9H19NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(39)42-32-30-38(36(41)44-37(3,4)5)31-33-43-35(40)29-27-25-23-21-19-17-15-13-11-9-7-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9(2,3)14-8(13)10(4-6-11)5-7-12/h6-33H2,1-5H3;2-15H2,1H3;11-12H,4-7H2,1-3H3
InChIKeyZYOQAGMMZJJVSY-UHFFFAOYSA-N
MW1106.11 g/mol
LogP17.15
Rot. Bonds48

About tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate

tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate (PubChem CID 162255791) has the molecular formula C62H121ClN2O11 and a molecular weight of 1106.11 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate.

Molecular Properties

Compound Nametert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
PubChem CID162255791
Molecular FormulaC62H121ClN2O11
Molecular Weight1106.11 g/mol
Exact Mass1104.87
IUPAC Nametert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate
SMILESCC(C)(C)OC(=O)N(CCO)CCO.CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)Cl
InChIInChI=1S/C37H71NO6.C16H31ClO.C9H19NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(39)42-32-30-38(36(41)44-37(3,4)5)31-33-43-35(40)29-27-25-23-21-19-17-15-13-11-9-7-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9(2,3)14-8(13)10(4-6-11)5-7-12/h6-33H2,1-5H3;2-15H2,1H3;11-12H,4-7H2,1-3H3
InChIKeyZYOQAGMMZJJVSY-UHFFFAOYSA-N
XLogP17.15
TPSA169.21 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001106.11
LogP ≤ 517.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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butyl 9-chloro-9-oxononanoate
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tert-butyl N-(2-hydroxyethyl)-N-(2-methoxyethyl)carbamate;tetradecanal
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CID 169233832
3-[3-formyloxypropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl (Z)-octadec-9-enoate
CID 138657931
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-(2-hydroxyethyl)-N-[2-[2-hydroxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 554102
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tert-butyl N-(5-aminopentyl)-N-(2-hydroxyethyl)carbamate
CID 167200930
2-[(2-methylpropan-2-yl)oxycarbonyl-[2-(2-sulfanylacetyl)oxyethyl]amino]ethyl 2-sulfanylacetate
CID 91117825
octadec-9-enyl 3-[4-[(3-hept-4-enoxy-3-oxopropyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 76688056

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?
The IUPAC name of tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate (CID 162255791) is tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate.
What is the SMILES notation for tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?
The canonical SMILES for tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate is CC(C)(C)OC(=O)N(CCO)CCO.CCCCCCCCCCCCCC(=O)OCCN(CCOC(=O)CCCCCCCCCCCCC)C(=O)OC(C)(C)C.CCCCCCCCCCCCCCCC(=O)Cl.
What is the InChIKey of tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?
The InChIKey is ZYOQAGMMZJJVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H71NO6.C16H31ClO.C9H19NO4/c1-6-8-10-12-14-16-18-20-22-24-26-28-34(39)42-32-30-38(36(41)44-37(3,4)5)31-33-43-35(40)29-27-25-23-21-19-17-15-13-11-9-7-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-9(2,3)14-8(13)10(4-6-11)5-7-12/h6-33H2,1-5H3;2-15H2,1H3;11-12H,4-7H2,1-3H3.
What are the key properties of tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate?
tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate has a molecular weight of 1106.11 g/mol, XLogP of 17.15, 48 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(2-hydroxyethyl)carbamate;hexadecanoyl chloride;2-[(2-methylpropan-2-yl)oxycarbonyl-(2-tetradecanoyloxyethyl)amino]ethyl tetradecanoate is sourced from PubChem (CID 162255791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).