bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine

C38H64Br3N2+ — CID 159044802

IUPACbromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine
SMILESC.C.CBr.CBr.CBr.CC.CC.CC.CC.CN(c1ccccc1)c1ccccc1.[C+]1=CC(Nc2ccccc2)=CC=C1
InChIInChI=1S/C13H13N.C12H10N.4C2H6.3CH3Br.2CH4/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7*1-2;;/h2-11H,1H3;1-5,7-10,13H;4*1-2H3;3*1H3;2*1H4/q;+1;;;;;;;;;
InChIKeyJWNCOMATYWGOQI-UHFFFAOYSA-N
MW788.66 g/mol
LogP14.78
Rot. Bonds4

About bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine

bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine (PubChem CID 159044802) has the molecular formula C38H64Br3N2+ and a molecular weight of 788.66 g/mol. Its IUPAC name is bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine.

Molecular Properties

Compound Namebromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine
PubChem CID159044802
Molecular FormulaC38H64Br3N2+
Molecular Weight788.66 g/mol
Exact Mass785.26
IUPAC Namebromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine
SMILESC.C.CBr.CBr.CBr.CC.CC.CC.CC.CN(c1ccccc1)c1ccccc1.[C+]1=CC(Nc2ccccc2)=CC=C1
InChIInChI=1S/C13H13N.C12H10N.4C2H6.3CH3Br.2CH4/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7*1-2;;/h2-11H,1H3;1-5,7-10,13H;4*1-2H3;3*1H3;2*1H4/q;+1;;;;;;;;;
InChIKeyJWNCOMATYWGOQI-UHFFFAOYSA-N
XLogP14.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.66
LogP ≤ 514.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine?
The IUPAC name of bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine (CID 159044802) is bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine.
What is the SMILES notation for bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine?
The canonical SMILES for bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine is C.C.CBr.CBr.CBr.CC.CC.CC.CC.CN(c1ccccc1)c1ccccc1.[C+]1=CC(Nc2ccccc2)=CC=C1.
What is the InChIKey of bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine?
The InChIKey is JWNCOMATYWGOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N.C12H10N.4C2H6.3CH3Br.2CH4/c1-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;7*1-2;;/h2-11H,1H3;1-5,7-10,13H;4*1-2H3;3*1H3;2*1H4/q;+1;;;;;;;;;.
What are the key properties of bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine?
bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine has a molecular weight of 788.66 g/mol, XLogP of 14.78, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;ethane;methane;N-methyl-N-phenylaniline;N-phenylcyclohexatrienamine is sourced from PubChem (CID 159044802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).