tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate

C26H49N4O6+ — CID 59865579

IUPACtert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate
SMILESC=[N+]1CCN(CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H49N4O6/c1-24(2,3)34-21(31)19-28-13-11-27(10)12-14-29(20-22(32)35-25(4,5)6)16-18-30(17-15-28)23(33)36-26(7,8)9/h10-20H2,1-9H3/q+1
InChIKeyJSTZIVYTEWJWRZ-UHFFFAOYSA-N
MW513.70 g/mol
LogP2.24
Rot. Bonds4

About tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate

tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate (PubChem CID 59865579) has the molecular formula C26H49N4O6+ and a molecular weight of 513.70 g/mol. Its IUPAC name is tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate
PubChem CID59865579
Molecular FormulaC26H49N4O6+
Molecular Weight513.70 g/mol
Exact Mass513.36
IUPAC Nametert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate
SMILESC=[N+]1CCN(CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H49N4O6/c1-24(2,3)34-21(31)19-28-13-11-27(10)12-14-29(20-22(32)35-25(4,5)6)16-18-30(17-15-28)23(33)36-26(7,8)9/h10-20H2,1-9H3/q+1
InChIKeyJSTZIVYTEWJWRZ-UHFFFAOYSA-N
XLogP2.24
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.70
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-1-en-2-yl-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 59865517
tert-butyl 2-(4-carbamoylpiperazin-1-yl)acetate
CID 11195897
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 2-[7,13,16-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,10-dioxa-4,7,13,16-tetrazacyclooctadec-4-yl]acetate;ethane
CID 156838383
potassium 4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carbodithioate
CID 102233269
methyl 5-methyl-4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1-carboxylate
CID 154447183
2-[7-(carboxymethyl)-4-(2-methoxy-2-oxoethyl)-10-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 118103312
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 4-(methylsulfanylmethyl)piperazine-1-carboxylate
CID 68549391
tert-butyl 2-(4-methylpiperazin-1-yl)acetate;bis(tert-butyl 2-piperidin-1-ylacetate);2,2-dimethylpropyl 4-methylpiperazine-1-carboxylate;bis(2,2-dimethylpropyl piperidine-1-carboxylate);methane
CID 159184307
tert-butyl 2-[4-(2-aminoethyl)piperazin-1-yl]acetate
CID 113366617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate?
The IUPAC name of tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate (CID 59865579) is tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate.
What is the SMILES notation for tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate?
The canonical SMILES for tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate is C=[N+]1CCN(CC(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate?
The InChIKey is JSTZIVYTEWJWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49N4O6/c1-24(2,3)34-21(31)19-28-13-11-27(10)12-14-29(20-22(32)35-25(4,5)6)16-18-30(17-15-28)23(33)36-26(7,8)9/h10-20H2,1-9H3/q+1.
What are the key properties of tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate?
tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate has a molecular weight of 513.70 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-methylidene-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,10-triaza-7-azoniacyclododecane-1-carboxylate is sourced from PubChem (CID 59865579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).