[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate

C41H66N2O5 — CID 23654649

IUPAC[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate
SMILESC/C=C1\C2C=C(C)CC1(NC(=O)OCCCCCCCCCCCC)c1ccc(OC(=O)OCCCCCCCCCCCC)nc1C2
InChIInChI=1S/C41H66N2O5/c1-5-8-10-12-14-16-18-20-22-24-28-46-39(44)43-41-32-33(4)30-34(35(41)7-3)31-37-36(41)26-27-38(42-37)48-40(45)47-29-25-23-21-19-17-15-13-11-9-6-2/h7,26-27,30,34H,5-6,8-25,28-29,31-32H2,1-4H3,(H,43,44)/b35-7+
InChIKeyNARJWNJCCQBBHC-UIOZLBNSSA-N
MW666.99 g/mol
LogP11.83
Rot. Bonds24

About [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate

[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate (PubChem CID 23654649) has the molecular formula C41H66N2O5 and a molecular weight of 666.99 g/mol. Its IUPAC name is [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate.

Molecular Properties

Compound Name[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate
PubChem CID23654649
Molecular FormulaC41H66N2O5
Molecular Weight666.99 g/mol
Exact Mass666.50
IUPAC Name[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate
SMILESC/C=C1\C2C=C(C)CC1(NC(=O)OCCCCCCCCCCCC)c1ccc(OC(=O)OCCCCCCCCCCCC)nc1C2
InChIInChI=1S/C41H66N2O5/c1-5-8-10-12-14-16-18-20-22-24-28-46-39(44)43-41-32-33(4)30-34(35(41)7-3)31-37-36(41)26-27-38(42-37)48-40(45)47-29-25-23-21-19-17-15-13-11-9-6-2/h7,26-27,30,34H,5-6,8-25,28-29,31-32H2,1-4H3,(H,43,44)/b35-7+
InChIKeyNARJWNJCCQBBHC-UIOZLBNSSA-N
XLogP11.83
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.99
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate with MolForge

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Related Compounds

ethyl N-(13-ethylidene-11-methyl-5-oxo-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,10-trien-1-yl)carbamate
CID 59727178
dodecyl N-[4-(dodecoxycarbonylamino)phenyl]carbamate
CID 102360236
methyl 4-(decoxycarbonylamino)-2-decoxycarbonyloxybenzoate
CID 139740990
dodecyl N-phenylcarbamate
CID 521818
(4-aminophenyl) decyl carbonate
CID 139745082
dioctyl carbonate
CID 174882674
heptyl octyl carbonate
CID 21498015
hexyl undecyl carbonate
CID 87299622
hexadecyl hexyl carbonate
CID 87300395
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
dodecyl N-(4-hydroxyphenyl)carbamate
CID 139715223
(2-aminophenyl) pentyl carbonate
CID 139745164

Frequently Asked Questions

What is the IUPAC name of [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate?
The IUPAC name of [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate (CID 23654649) is [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate.
What is the SMILES notation for [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate?
The canonical SMILES for [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate is C/C=C1\C2C=C(C)CC1(NC(=O)OCCCCCCCCCCCC)c1ccc(OC(=O)OCCCCCCCCCCCC)nc1C2.
What is the InChIKey of [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate?
The InChIKey is NARJWNJCCQBBHC-UIOZLBNSSA-N. The full InChI is InChI=1S/C41H66N2O5/c1-5-8-10-12-14-16-18-20-22-24-28-46-39(44)43-41-32-33(4)30-34(35(41)7-3)31-37-36(41)26-27-38(42-37)48-40(45)47-29-25-23-21-19-17-15-13-11-9-6-2/h7,26-27,30,34H,5-6,8-25,28-29,31-32H2,1-4H3,(H,43,44)/b35-7+.
What are the key properties of [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate?
[(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate has a molecular weight of 666.99 g/mol, XLogP of 11.83, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(13E)-1-(dodecoxycarbonylamino)-13-ethylidene-11-methyl-6-azatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraen-5-yl] dodecyl carbonate is sourced from PubChem (CID 23654649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).