N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide

C26H48N4O2+2 — CID 3577616

IUPACN-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide
SMILESCCN(C(=O)C[N+]12CC[N+](CC(=O)N(CC)C3CCCCC3)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C26H48N4O2/c1-3-27(23-11-7-5-8-12-23)25(31)21-29-15-18-30(19-16-29,20-17-29)22-26(32)28(4-2)24-13-9-6-10-14-24/h23-24H,3-22H2,1-2H3/q+2
InChIKeyTXRCCQGOKVSELW-UHFFFAOYSA-N
MW448.70 g/mol
LogP3.01
Rot. Bonds8

About N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide

N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide (PubChem CID 3577616) has the molecular formula C26H48N4O2+2 and a molecular weight of 448.70 g/mol. Its IUPAC name is N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide
PubChem CID3577616
Molecular FormulaC26H48N4O2+2
Molecular Weight448.70 g/mol
Exact Mass448.38
IUPAC NameN-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide
SMILESCCN(C(=O)C[N+]12CC[N+](CC(=O)N(CC)C3CCCCC3)(CC1)CC2)C1CCCCC1
InChIInChI=1S/C26H48N4O2/c1-3-27(23-11-7-5-8-12-23)25(31)21-29-15-18-30(19-16-29,20-17-29)22-26(32)28(4-2)24-13-9-6-10-14-24/h23-24H,3-22H2,1-2H3/q+2
InChIKeyTXRCCQGOKVSELW-UHFFFAOYSA-N
XLogP3.01
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.70
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide?
The IUPAC name of N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide (CID 3577616) is N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide.
What is the SMILES notation for N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide?
The canonical SMILES for N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide is CCN(C(=O)C[N+]12CC[N+](CC(=O)N(CC)C3CCCCC3)(CC1)CC2)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide?
The InChIKey is TXRCCQGOKVSELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H48N4O2/c1-3-27(23-11-7-5-8-12-23)25(31)21-29-15-18-30(19-16-29,20-17-29)22-26(32)28(4-2)24-13-9-6-10-14-24/h23-24H,3-22H2,1-2H3/q+2.
What are the key properties of N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide?
N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide has a molecular weight of 448.70 g/mol, XLogP of 3.01, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[4-[2-[cyclohexyl(ethyl)amino]-2-oxoethyl]-1,4-diazoniabicyclo[2.2.2]octan-1-yl]-N-ethylacetamide is sourced from PubChem (CID 3577616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).