chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine

C20H32CrNO- — CID 177146338

IUPACchromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
SMILESCC1CCC(C)COC1.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr]
InChIInChI=1S/C12H16N.C8H16O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-7-3-4-8(2)6-9-5-7;/h3-5,10,12-13H,6-7H2,1-2H3;7-8H,3-6H2,1-2H3;/q-1;;/t10-,12+;;/m1../s1
InChIKeyBCPBZAQDPMFABI-BOTBFRDUSA-N
MW354.48 g/mol
LogP4.53
Rot. Bonds1

About chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine

chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine (PubChem CID 177146338) has the molecular formula C20H32CrNO- and a molecular weight of 354.48 g/mol. Its IUPAC name is chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine.

Molecular Properties

Compound Namechromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
PubChem CID177146338
Molecular FormulaC20H32CrNO-
Molecular Weight354.48 g/mol
Exact Mass354.19
IUPAC Namechromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
SMILESCC1CCC(C)COC1.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr]
InChIInChI=1S/C12H16N.C8H16O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-7-3-4-8(2)6-9-5-7;/h3-5,10,12-13H,6-7H2,1-2H3;7-8H,3-6H2,1-2H3;/q-1;;/t10-,12+;;/m1../s1
InChIKeyBCPBZAQDPMFABI-BOTBFRDUSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
CID 177146483
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;3-methyloxane
CID 177146506

Frequently Asked Questions

What is the IUPAC name of chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
The IUPAC name of chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine (CID 177146338) is chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine.
What is the SMILES notation for chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
The canonical SMILES for chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine is CC1CCC(C)COC1.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr].
What is the InChIKey of chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
The InChIKey is BCPBZAQDPMFABI-BOTBFRDUSA-N. The full InChI is InChI=1S/C12H16N.C8H16O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-7-3-4-8(2)6-9-5-7;/h3-5,10,12-13H,6-7H2,1-2H3;7-8H,3-6H2,1-2H3;/q-1;;/t10-,12+;;/m1../s1.
What are the key properties of chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine has a molecular weight of 354.48 g/mol, XLogP of 4.53, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine is sourced from PubChem (CID 177146338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).