bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium

C25H42I5N2O4V2 — CID 160851345

IUPACbis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium
SMILESC.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.I[V](I)I.I[V]I
InChIInChI=1S/2C12H19NO2.CH4.5HI.2V/c2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;;;;;;;;/h2*4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1H4;5*1H;;/q;;;;;;;;+2;+3/p-5/t2*9-,10-,12-;;;;;;;;/m11......../s1
InChIKeySJHMDXPCXBLYHE-KERGURSGSA-I
MW1171.03 g/mol
LogP8.62
Rot. Bonds8

About bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium

bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium (PubChem CID 160851345) has the molecular formula C25H42I5N2O4V2 and a molecular weight of 1171.03 g/mol. Its IUPAC name is bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium.

Molecular Properties

Compound Namebis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium
PubChem CID160851345
Molecular FormulaC25H42I5N2O4V2
Molecular Weight1171.03 g/mol
Exact Mass1170.72
IUPAC Namebis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium
SMILESC.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.I[V](I)I.I[V]I
InChIInChI=1S/2C12H19NO2.CH4.5HI.2V/c2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;;;;;;;;/h2*4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1H4;5*1H;;/q;;;;;;;;+2;+3/p-5/t2*9-,10-,12-;;;;;;;;/m11......../s1
InChIKeySJHMDXPCXBLYHE-KERGURSGSA-I
XLogP8.62
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001171.03
LogP ≤ 58.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium?
The IUPAC name of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium (CID 160851345) is bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium.
What is the SMILES notation for bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium?
The canonical SMILES for bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium is C.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.CCC1=C[C@@H]2[C@H](C1)C[C@]2(CN)CC(=O)O.I[V](I)I.I[V]I.
What is the InChIKey of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium?
The InChIKey is SJHMDXPCXBLYHE-KERGURSGSA-I. The full InChI is InChI=1S/2C12H19NO2.CH4.5HI.2V/c2*1-2-8-3-9-5-12(7-13,6-11(14)15)10(9)4-8;;;;;;;;/h2*4,9-10H,2-3,5-7,13H2,1H3,(H,14,15);1H4;5*1H;;/q;;;;;;;;+2;+3/p-5/t2*9-,10-,12-;;;;;;;;/m11......../s1.
What are the key properties of bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium?
bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium has a molecular weight of 1171.03 g/mol, XLogP of 8.62, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[(1R,5S,6S)-6-(aminomethyl)-3-ethyl-6-bicyclo[3.2.0]hept-3-enyl]acetic acid);diiodovanadium;methane;triiodovanadium is sourced from PubChem (CID 160851345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).