7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium

C18H36N2O2V — CID 143352286

IUPAC7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium
SMILESC=[V].CC12C=CC=CC1C(O)NC2O.CCC(C)(C)C.CCN
InChIInChI=1S/C9H13NO2.C6H14.C2H7N.CH2.V/c1-9-5-3-2-4-6(9)7(11)10-8(9)12;1-5-6(2,3)4;1-2-3;;/h2-8,10-12H,1H3;5H2,1-4H3;2-3H2,1H3;1H2;
InChIKeyNCCBNHNUSNAWBM-UHFFFAOYSA-N
MW363.44 g/mol
LogP2.35
Rot. Bonds

About 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium

7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium (PubChem CID 143352286) has the molecular formula C18H36N2O2V and a molecular weight of 363.44 g/mol. Its IUPAC name is 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium.

Molecular Properties

Compound Name7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium
PubChem CID143352286
Molecular FormulaC18H36N2O2V
Molecular Weight363.44 g/mol
Exact Mass363.22
IUPAC Name7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium
SMILESC=[V].CC12C=CC=CC1C(O)NC2O.CCC(C)(C)C.CCN
InChIInChI=1S/C9H13NO2.C6H14.C2H7N.CH2.V/c1-9-5-3-2-4-6(9)7(11)10-8(9)12;1-5-6(2,3)4;1-2-3;;/h2-8,10-12H,1H3;5H2,1-4H3;2-3H2,1H3;1H2;
InChIKeyNCCBNHNUSNAWBM-UHFFFAOYSA-N
XLogP2.35
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium?
The IUPAC name of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium (CID 143352286) is 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium.
What is the SMILES notation for 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium?
The canonical SMILES for 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium is C=[V].CC12C=CC=CC1C(O)NC2O.CCC(C)(C)C.CCN.
What is the InChIKey of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium?
The InChIKey is NCCBNHNUSNAWBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C6H14.C2H7N.CH2.V/c1-9-5-3-2-4-6(9)7(11)10-8(9)12;1-5-6(2,3)4;1-2-3;;/h2-8,10-12H,1H3;5H2,1-4H3;2-3H2,1H3;1H2;.
What are the key properties of 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium?
7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium has a molecular weight of 363.44 g/mol, XLogP of 2.35, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-1,2,3,3a-tetrahydroisoindole-1,3-diol;2,2-dimethylbutane;ethanamine;methylidenevanadium is sourced from PubChem (CID 143352286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).