benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium

C22H35N2O+ — CID 3654478

IUPACbenzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium
SMILESCC1(C)C2CCC1(C)C(NC(=O)CC[N+](C)(C)Cc1ccccc1)C2
InChIInChI=1S/C22H34N2O/c1-21(2)18-11-13-22(21,3)19(15-18)23-20(25)12-14-24(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/p+1
InChIKeyFSTDREHWJDBHBH-UHFFFAOYSA-O
MW343.53 g/mol
LogP3.98
Rot. Bonds6

About benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium

benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium (PubChem CID 3654478) has the molecular formula C22H35N2O+ and a molecular weight of 343.53 g/mol. Its IUPAC name is benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium.

Molecular Properties

Compound Namebenzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium
PubChem CID3654478
Molecular FormulaC22H35N2O+
Molecular Weight343.53 g/mol
Exact Mass343.27
IUPAC Namebenzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium
SMILESCC1(C)C2CCC1(C)C(NC(=O)CC[N+](C)(C)Cc1ccccc1)C2
InChIInChI=1S/C22H34N2O/c1-21(2)18-11-13-22(21,3)19(15-18)23-20(25)12-14-24(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/p+1
InChIKeyFSTDREHWJDBHBH-UHFFFAOYSA-O
XLogP3.98
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium?
The IUPAC name of benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium (CID 3654478) is benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium.
What is the SMILES notation for benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium?
The canonical SMILES for benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium is CC1(C)C2CCC1(C)C(NC(=O)CC[N+](C)(C)Cc1ccccc1)C2.
What is the InChIKey of benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium?
The InChIKey is FSTDREHWJDBHBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H34N2O/c1-21(2)18-11-13-22(21,3)19(15-18)23-20(25)12-14-24(4,5)16-17-9-7-6-8-10-17/h6-10,18-19H,11-16H2,1-5H3/p+1.
What are the key properties of benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium?
benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium has a molecular weight of 343.53 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-dimethyl-[3-oxo-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)amino]propyl]azanium is sourced from PubChem (CID 3654478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).