[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium

C18H35N3O+2 — CID 7450792

IUPAC[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESCC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[NH2+]CC[NH+]1CCCC1
InChIInChI=1S/C18H33N3O/c1-17(2)14-6-7-15(12-14)18(17,3)20-16(22)13-19-8-11-21-9-4-5-10-21/h14-15,19H,4-13H2,1-3H3,(H,20,22)/p+2/t14-,15+,18-/m1/s1
InChIKeyGUFSPRZYMMTPOY-RVKKMQEKSA-P
MW309.50 g/mol
LogP-0.44
Rot. Bonds6

About [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium

[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium (PubChem CID 7450792) has the molecular formula C18H35N3O+2 and a molecular weight of 309.50 g/mol. Its IUPAC name is [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium.

Molecular Properties

Compound Name[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
PubChem CID7450792
Molecular FormulaC18H35N3O+2
Molecular Weight309.50 g/mol
Exact Mass309.28
IUPAC Name[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium
SMILESCC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[NH2+]CC[NH+]1CCCC1
InChIInChI=1S/C18H33N3O/c1-17(2)14-6-7-15(12-14)18(17,3)20-16(22)13-19-8-11-21-9-4-5-10-21/h14-15,19H,4-13H2,1-3H3,(H,20,22)/p+2/t14-,15+,18-/m1/s1
InChIKeyGUFSPRZYMMTPOY-RVKKMQEKSA-P
XLogP-0.44
TPSA50.15 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.50
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium with MolForge

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Launch Full Analysis

Related Compounds

cyclohexylmethyl-[2-oxo-2-[[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450784
3-ethoxypropyl-[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 50937702
cyclohexyl-[2-oxo-2-[[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450825
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450841
2-(4-methylpiperazine-1,4-diium-1-yl)-N-[(1R,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450843
N-[(1S,2S,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]butanamide
CID 129405852
furan-2-ylmethyl-[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]azanium
CID 7450813
2-(1,2,3,6-tetrahydropyridin-1-ium-1-yl)-N-[(1S,2R,4S)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 23308818
2-(cyclohexylamino)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7450824
2-(4-methylpiperazin-1-yl)-N-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide;hydrochloride
CID 171668951
2-(4-ethylpiperazin-1-yl)-N-[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]acetamide
CID 50935453
2-(3-ethoxypropylamino)-N-(2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl)acetamide
CID 649359

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The IUPAC name of [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium (CID 7450792) is [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium.
What is the SMILES notation for [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The canonical SMILES for [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium is CC1(C)[C@@H]2CC[C@@H](C2)[C@@]1(C)NC(=O)C[NH2+]CC[NH+]1CCCC1.
What is the InChIKey of [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
The InChIKey is GUFSPRZYMMTPOY-RVKKMQEKSA-P. The full InChI is InChI=1S/C18H33N3O/c1-17(2)14-6-7-15(12-14)18(17,3)20-16(22)13-19-8-11-21-9-4-5-10-21/h14-15,19H,4-13H2,1-3H3,(H,20,22)/p+2/t14-,15+,18-/m1/s1.
What are the key properties of [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium?
[2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium has a molecular weight of 309.50 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S,2R,4R)-2,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]amino]ethyl]-(2-pyrrolidin-1-ium-1-ylethyl)azanium is sourced from PubChem (CID 7450792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).