N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide

C16H28N4O2+2 — CID 89394666

IUPACN-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCC[N+]12CC[N+](CCNC(=O)C=C)(CC1)CC2
InChIInChI=1S/C16H26N4O2/c1-3-15(21)17-5-7-19-9-12-20(13-10-19,14-11-19)8-6-18-16(22)4-2/h3-4H,1-2,5-14H2/p+2
InChIKeyCPMTUOGSYDAEKC-UHFFFAOYSA-P
MW308.43 g/mol
LogP-0.75
Rot. Bonds8

About N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide

N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide (PubChem CID 89394666) has the molecular formula C16H28N4O2+2 and a molecular weight of 308.43 g/mol. Its IUPAC name is N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide
PubChem CID89394666
Molecular FormulaC16H28N4O2+2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC NameN-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide
SMILESC=CC(=O)NCC[N+]12CC[N+](CCNC(=O)C=C)(CC1)CC2
InChIInChI=1S/C16H26N4O2/c1-3-15(21)17-5-7-19-9-12-20(13-10-19,14-11-19)8-6-18-16(22)4-2/h3-4H,1-2,5-14H2/p+2
InChIKeyCPMTUOGSYDAEKC-UHFFFAOYSA-P
XLogP-0.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide (CID 89394666) is N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide is C=CC(=O)NCC[N+]12CC[N+](CCNC(=O)C=C)(CC1)CC2.
What is the InChIKey of N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide?
The InChIKey is CPMTUOGSYDAEKC-UHFFFAOYSA-P. The full InChI is InChI=1S/C16H26N4O2/c1-3-15(21)17-5-7-19-9-12-20(13-10-19,14-11-19)8-6-18-16(22)4-2/h3-4H,1-2,5-14H2/p+2.
What are the key properties of N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide?
N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide has a molecular weight of 308.43 g/mol, XLogP of -0.75, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[2-(prop-2-enoylamino)ethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]ethyl]prop-2-enamide is sourced from PubChem (CID 89394666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).