3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium

C14H27N2O+ — CID 6565756

IUPAC3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H26N2O/c1-16(2,3)8-4-7-15-14(17)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13-/m0/s1
InChIKeyATPREZXWWGWYMJ-XQQFMLRXSA-O
MW239.38 g/mol
LogP1.64
Rot. Bonds5

About 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium

3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium (PubChem CID 6565756) has the molecular formula C14H27N2O+ and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
PubChem CID6565756
Molecular FormulaC14H27N2O+
Molecular Weight239.38 g/mol
Exact Mass239.21
IUPAC Name3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2
InChIInChI=1S/C14H26N2O/c1-16(2,3)8-4-7-15-14(17)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13-/m0/s1
InChIKeyATPREZXWWGWYMJ-XQQFMLRXSA-O
XLogP1.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
The IUPAC name of 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium (CID 6565756) is 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium.
What is the SMILES notation for 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
The canonical SMILES for 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium is C[N+](C)(C)CCCNC(=O)[C@H]1C[C@H]2CC[C@@H]1C2.
What is the InChIKey of 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
The InChIKey is ATPREZXWWGWYMJ-XQQFMLRXSA-O. The full InChI is InChI=1S/C14H26N2O/c1-16(2,3)8-4-7-15-14(17)13-10-11-5-6-12(13)9-11/h11-13H,4-10H2,1-3H3/p+1/t11-,12+,13-/m0/s1.
What are the key properties of 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium?
3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium has a molecular weight of 239.38 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S,4S)-bicyclo[2.2.1]heptane-2-carbonyl]amino]propyl-trimethylazanium is sourced from PubChem (CID 6565756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).