ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate

C22H42N3O4+ — CID 140674867

IUPACditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate
SMILESC=CCCCC[NH+]1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H41N3O4/c1-8-9-10-11-12-23-13-15-24(19(26)28-21(2,3)4)17-18-25(16-14-23)20(27)29-22(5,6)7/h8H,1,9-18H2,2-7H3/p+1
InChIKeyKTVNRXXIEPYNTP-UHFFFAOYSA-O
MW412.60 g/mol
LogP2.72
Rot. Bonds5

About ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate

ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate (PubChem CID 140674867) has the molecular formula C22H42N3O4+ and a molecular weight of 412.60 g/mol. Its IUPAC name is ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate
PubChem CID140674867
Molecular FormulaC22H42N3O4+
Molecular Weight412.60 g/mol
Exact Mass412.32
IUPAC Nameditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate
SMILESC=CCCCC[NH+]1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C22H41N3O4/c1-8-9-10-11-12-23-13-15-24(19(26)28-21(2,3)4)17-18-25(16-14-23)20(27)29-22(5,6)7/h8H,1,9-18H2,2-7H3/p+1
InChIKeyKTVNRXXIEPYNTP-UHFFFAOYSA-O
XLogP2.72
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.60
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-hydroxy-4-pent-4-enylpiperidine-1-carboxylate
CID 176766440
tert-butyl 4-oxo-3-pent-4-enylpiperidine-1-carboxylate
CID 114451440
tert-butyl 4-methanidylpiperazin-4-ium-1-carboxylate
CID 23545749
tert-butyl 4-(2,2-difluoropent-4-enoyl)piperazine-1-carboxylate
CID 10804451
4-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 1-O-prop-2-enyl piperazine-1,4-dicarboxylate
CID 126573329
4-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 53417926
tert-butyl 4-[3-(1-but-3-enylsulfonylpiperidin-4-yl)propyl]piperidine-1-carboxylate
CID 142200983
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
tert-butyl (2S,3R)-2-ethenyl-3-hex-5-enyl-4-oxoazetidine-1-carboxylate
CID 162413135

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate?
The IUPAC name of ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate (CID 140674867) is ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate.
What is the SMILES notation for ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate?
The canonical SMILES for ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate is C=CCCCC[NH+]1CCN(C(=O)OC(C)(C)C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate?
The InChIKey is KTVNRXXIEPYNTP-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H41N3O4/c1-8-9-10-11-12-23-13-15-24(19(26)28-21(2,3)4)17-18-25(16-14-23)20(27)29-22(5,6)7/h8H,1,9-18H2,2-7H3/p+1.
What are the key properties of ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate?
ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate has a molecular weight of 412.60 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 7-hex-5-enyl-1,4,7-triazonan-7-ium-1,4-dicarboxylate is sourced from PubChem (CID 140674867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).