(2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide

C23H44BrNO3 — CID 12005609

IUPAC(2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C23H44NO3.BrH/c1-7-8-9-10-11-15-27-21(25)18-24(5,6)14-16-26-20-17-19-12-13-23(20,4)22(19,2)3;/h19-20H,7-18H2,1-6H3;1H/q+1;/p-1
InChIKeyMWNRMKMARLMNCD-UHFFFAOYSA-M
MW462.51 g/mol
LogP1.81
Rot. Bonds12

About (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide

(2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (PubChem CID 12005609) has the molecular formula C23H44BrNO3 and a molecular weight of 462.51 g/mol. Its IUPAC name is (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.

Molecular Properties

Compound Name(2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
PubChem CID12005609
Molecular FormulaC23H44BrNO3
Molecular Weight462.51 g/mol
Exact Mass461.25
IUPAC Name(2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide
SMILESCCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-]
InChIInChI=1S/C23H44NO3.BrH/c1-7-8-9-10-11-15-27-21(25)18-24(5,6)14-16-26-20-17-19-12-13-23(20,4)22(19,2)3;/h19-20H,7-18H2,1-6H3;1H/q+1;/p-1
InChIKeyMWNRMKMARLMNCD-UHFFFAOYSA-M
XLogP1.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The IUPAC name of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide (CID 12005609) is (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide.
What is the SMILES notation for (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The canonical SMILES for (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is CCCCCCCOC(=O)C[N+](C)(C)CCOC1CC2CCC1(C)C2(C)C.[Br-].
What is the InChIKey of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
The InChIKey is MWNRMKMARLMNCD-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H44NO3.BrH/c1-7-8-9-10-11-15-27-21(25)18-24(5,6)14-16-26-20-17-19-12-13-23(20,4)22(19,2)3;/h19-20H,7-18H2,1-6H3;1H/q+1;/p-1.
What are the key properties of (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide?
(2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide has a molecular weight of 462.51 g/mol, XLogP of 1.81, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-heptoxy-2-oxoethyl)-dimethyl-[2-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]ethyl]azanium bromide is sourced from PubChem (CID 12005609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).