2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)

C128H270N14O28 — CID 158324983

IUPAC2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)
SMILESCCCCCCN(CCCCCC)C(=O)OCC(C)C.CCCCN(CCCC)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(CC)C(=O)OCC(C)C.CCN(CC)C(=O)OCC(C)C
InChIInChI=1S/C17H35NO2.C13H27NO2.2C9H19NO2.10C8H17NO2/c1-5-7-9-11-13-18(14-12-10-8-6-2)17(19)20-15-16(3)4;1-5-7-9-14(10-8-6-2)13(15)16-11-12(3)4;2*1-5-10(6-2)9(11)12-7-8(3)4;10*1-5-9(4)8(10)11-6-7(2)3/h16H,5-15H2,1-4H3;12H,5-11H2,1-4H3;2*8H,5-7H2,1-4H3;10*7H,5-6H2,1-4H3
InChIKeyGPHJQMXBDLKXCI-UHFFFAOYSA-N
MW2453.64 g/mol
LogP30.47
Rot. Bonds58

About 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)

2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate) (PubChem CID 158324983) has the molecular formula C128H270N14O28 and a molecular weight of 2453.64 g/mol. Its IUPAC name is 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate).

Molecular Properties

Compound Name2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)
PubChem CID158324983
Molecular FormulaC128H270N14O28
Molecular Weight2453.64 g/mol
Exact Mass2452.01
IUPAC Name2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)
SMILESCCCCCCN(CCCCCC)C(=O)OCC(C)C.CCCCN(CCCC)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(CC)C(=O)OCC(C)C.CCN(CC)C(=O)OCC(C)C
InChIInChI=1S/C17H35NO2.C13H27NO2.2C9H19NO2.10C8H17NO2/c1-5-7-9-11-13-18(14-12-10-8-6-2)17(19)20-15-16(3)4;1-5-7-9-14(10-8-6-2)13(15)16-11-12(3)4;2*1-5-10(6-2)9(11)12-7-8(3)4;10*1-5-9(4)8(10)11-6-7(2)3/h16H,5-15H2,1-4H3;12H,5-11H2,1-4H3;2*8H,5-7H2,1-4H3;10*7H,5-6H2,1-4H3
InChIKeyGPHJQMXBDLKXCI-UHFFFAOYSA-N
XLogP30.47
TPSA413.56 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds58
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002453.64
LogP ≤ 530.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

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Related Compounds

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CID 58096503
undecyl 2-[ethyl(2-methylpropoxycarbonyl)amino]acetate
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CID 70629624
ethyl N-[6-[ethoxycarbonyl(octyl)amino]hexyl]-N-octylcarbamate
CID 23053337
ethyl N,N-di(heptadecyl)carbamate
CID 70629745
octyl N,N-di(nonyl)carbamate
CID 168918776
octyl N,N-di(undecyl)carbamate
CID 168918683
propyl N,N-diheptylcarbamate
CID 168918832
chloromethyl N,N-di(pentadecyl)carbamate
CID 177225188
2-methylpropyl 6-(dihexylamino)-6-oxohexanoate
CID 91705306
2-methylpropyl N,N-bis(2-hydroxyethyl)carbamate
CID 61233456
octadecyl 2-[methyl(2-methylpropoxycarbonyl)amino]propanoate
CID 91722858

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)?
The IUPAC name of 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate) (CID 158324983) is 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate).
What is the SMILES notation for 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)?
The canonical SMILES for 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate) is CCCCCCN(CCCCCC)C(=O)OCC(C)C.CCCCN(CCCC)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(C)C(=O)OCC(C)C.CCN(CC)C(=O)OCC(C)C.CCN(CC)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)?
The InChIKey is GPHJQMXBDLKXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35NO2.C13H27NO2.2C9H19NO2.10C8H17NO2/c1-5-7-9-11-13-18(14-12-10-8-6-2)17(19)20-15-16(3)4;1-5-7-9-14(10-8-6-2)13(15)16-11-12(3)4;2*1-5-10(6-2)9(11)12-7-8(3)4;10*1-5-9(4)8(10)11-6-7(2)3/h16H,5-15H2,1-4H3;12H,5-11H2,1-4H3;2*8H,5-7H2,1-4H3;10*7H,5-6H2,1-4H3.
What are the key properties of 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate)?
2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate) has a molecular weight of 2453.64 g/mol, XLogP of 30.47, 58 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl N,N-dibutylcarbamate;bis(2-methylpropyl N,N-diethylcarbamate);2-methylpropyl N,N-dihexylcarbamate;decakis(2-methylpropyl N-ethyl-N-methylcarbamate) is sourced from PubChem (CID 158324983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).